{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T11:24:49Z","timestamp":1753874689794,"version":"3.41.2"},"reference-count":109,"publisher":"AIP Publishing","issue":"12","funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE 2350109"],"award-info":[{"award-number":["CHE 2350109"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["24K08357"],"award-info":[{"award-number":["24K08357"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,9,28]]},"abstract":"<jats:p>As a precursor to various reactive nitrogen species formed in biological systems, nitric oxide (\u2022NO) participates in numerous processes, including enhancing DNA radiosensitivity in ionizing radiation-based radiotherapy. Forming guanine radical cations is another common DNA lesion resulting from ionization and oxidation damage. As such, the interaction of \u2022NO with guanine radical cations (G\u2022+) may contribute to the radiosensitization of \u2022NO. An intriguing aspect of this process is the participation of multiple spin configurations in the reaction, including open-shell singlet 1,OS[G\u2022+(\u2191)\u22ef(\u2193)\u2022NO], closed-shell singlet 1,CS[G(\u2191\u2193)\u22efNO+], and triplet 3[G\u2022+(\u2191)\u22ef(\u2191)\u2022NO]. In this study, the reactions of \u2022NO with both unsubstituted guanine radical cations (in the 9HG\u2022+ conformation) and 9-methylguanine radical cations (9MG\u2022+, a guanosine-mimicking model compound) were investigated in the absence and presence of monohydration of radical cations. Kinetic-energy dependent reaction product ions and cross sections were measured using an electrospray ionization guided-ion beam tandem mass spectrometer. The reaction mechanisms, kinetics, and dynamics were comprehended by interpreting the reaction potential energy surface using spin-projected density functional theory, coupled cluster theory, and multiconfiguration complete active space second-order perturbation theory, followed by RRKM kinetics modeling. The combined experimental and computational findings revealed closed-shell singlet 1,CS[7-NO-9MG]+ as the major, exothermic product and triplet 3[8-NO-9MG]+ as the minor, endothermic product. Singlet biradical products were not detected due to high reaction endothermicities, activation barriers, and inherent instability.<\/jats:p>","DOI":"10.1063\/5.0230367","type":"journal-article","created":{"date-parts":[[2024,9,25]],"date-time":"2024-09-25T16:21:47Z","timestamp":1727281307000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["Nitrosation mechanisms, kinetics, and dynamics of the guanine and 9-methylguanine radical cations by nitric oxide\u2014Radical\u2013radical combination at different electron configurations"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7790-6420","authenticated-orcid":false,"given":"Jonathan","family":"Benny","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry, Queens College of the City University of New York 1 , 65-30 Kissena Blvd., Queens, New York 11367,","place":["USA"]},{"name":"The Ph.D. Program in Chemistry, the Graduate Center of the City University of New York 2 , 365 5th Ave., New York, New York 10016,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8388-4555","authenticated-orcid":false,"given":"Toru","family":"Saito","sequence":"additional","affiliation":[{"name":"Department of Biomedical Information Science, Graduate School of Information Science, Hiroshima City University 3 , 731-3194 Hiroshima,","place":["Japan"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9577-3740","authenticated-orcid":false,"given":"Jianbo","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Queens College of the City University of New York 1 , 65-30 Kissena Blvd., Queens, New York 11367,","place":["USA"]},{"name":"The Ph.D. Program in Chemistry, the Graduate Center of the City University of New York 2 , 365 5th Ave., New York, New York 10016,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,9,25]]},"reference":[{"key":"2024092510041595700_c1","doi-asserted-by":"publisher","first-page":"4829","DOI":"10.1021\/jp811107x","article-title":"Experimental observation of guanine tautomers with VUV photoionization","volume":"113","year":"2009","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c2","doi-asserted-by":"publisher","first-page":"155","DOI":"10.1007\/128_2014_550","article-title":"Photoionization spectroscopy of nucleobases and analogues in the gas phase using synchrotron radiation as excitation light source","volume":"355","year":"2015","journal-title":"Top. Curr. Chem."},{"key":"2024092510041595700_c3","doi-asserted-by":"publisher","first-page":"617","DOI":"10.1021\/ja962255b","article-title":"How easily oxidizable is DNA? One-Electron reduction potentials of adenosine and guanosine radicals in aqueous solution","volume":"119","year":"1997","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024092510041595700_c4","doi-asserted-by":"publisher","first-page":"1109","DOI":"10.1021\/cr960421s","article-title":"Oxidative nucleobase modifications leading to strand scission","volume":"98","year":"1998","journal-title":"Chem. Rev."},{"key":"2024092510041595700_c5","doi-asserted-by":"publisher","first-page":"699","DOI":"10.1021\/ja00028a043","article-title":"Ionization of purine nucleosides and nucleotides and their components by 193-nm laser photolysis in aqueous solution: Model studies for oxidative damage of DNA","volume":"114","year":"1992","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024092510041595700_c6","doi-asserted-by":"publisher","first-page":"233","DOI":"10.1080\/09553009014552411","article-title":"Two-quantum UV photochemistry of nucleic acids: Comparison with conventional low-intensity UV photochemistry and radiation chemistry","volume":"57","year":"1990","journal-title":"Int. J. Radiat. Biol."},{"key":"2024092510041595700_c7","doi-asserted-by":"publisher","first-page":"1094","DOI":"10.1021\/ja00185a046","article-title":"Structure and acid-base properties of one-electron-oxidized deoxyguanosine, guanosine, and 1-methylguanosine","volume":"111","year":"1989","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024092510041595700_c8","doi-asserted-by":"publisher","first-page":"503","DOI":"10.1021\/cr00093a003","article-title":"Purine bases, nucleosides, and nucleotides: Aqueous solution redox chemistry and transformation reactions of their radical cations and e\u2212 and OH adducts","volume":"89","year":"1989","journal-title":"Chem. Rev."},{"key":"2024092510041595700_c9","doi-asserted-by":"publisher","first-page":"16600","DOI":"10.1021\/acsomega.1c01954","article-title":"Ne-22 ion-beam radiation damage to DNA: From initial free radical formation to resulting DNA-base damage","volume":"6","year":"2021","journal-title":"ACS Omega"},{"key":"2024092510041595700_c10","doi-asserted-by":"publisher","first-page":"3001","DOI":"10.1021\/ja993891n","article-title":"Mapping of highest occupied molecular orbitals of duplex DNA by cobalt-mediated guanine oxidation","volume":"122","year":"2000","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024092510041595700_c11","doi-asserted-by":"publisher","first-page":"117","DOI":"10.1016\/s0167-7799(97)01162-1","article-title":"Cutting out the middleman: DNA biosensors based on electrochemical oxidation","volume":"16","year":"1998","journal-title":"Trends Biotechnol."},{"key":"2024092510041595700_c12","doi-asserted-by":"publisher","first-page":"9692","DOI":"10.1021\/ja00050a078","article-title":"Photosensitized formation of 7,8-dihydro-8-oxo-2\u2032-deoxyguanosine (8-hydroxy-2\u2032-deoxyguanosine) in DNA by riboflavin: A nonsinglet oxygen-mediated reaction","volume":"114","year":"1992","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024092510041595700_c13","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1016\/j.freeradbiomed.2010.03.025","article-title":"Oxidatively generated base damage to cellular DNA","volume":"49","year":"2010","journal-title":"Free Radicals Biol. Med."},{"key":"2024092510041595700_c14","doi-asserted-by":"publisher","first-page":"A012559","DOI":"10.1101\/cshperspect.a012559","article-title":"DNA base damage by reactive oxygen species, oxidizing agents, and UV radiation","volume":"5","year":"2013","journal-title":"Cold Spring Harbor Perspect. Biol."},{"key":"2024092510041595700_c15","doi-asserted-by":"publisher","first-page":"491","DOI":"10.1021\/tx0600043","article-title":"Mechanisms of formation, genotoxicity, and mutation of guanine oxidation products","volume":"19","year":"2006","journal-title":"Chem. Res. Toxicol."},{"key":"2024092510041595700_c16","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1016\/j.freeradbiomed.2016.11.030","article-title":"Formation and processing of DNA damage substrates for the hNEIL enzymes","volume":"107","year":"2017","journal-title":"Free Radicals Biol. Med."},{"key":"2024092510041595700_c17","first-page":"121","volume-title":"Advances in Radiation Biology","author":"Lett","year":"1993"},{"key":"2024092510041595700_c18","doi-asserted-by":"publisher","first-page":"60","DOI":"10.1016\/j.radphyschem.2016.04.022","article-title":"Gamma and ion-beam irradiation of DNA: Free radical mechanisms, electron effects, and radiation chemical track structure","volume":"128","year":"2016","journal-title":"Radiat. Phys. Chem."},{"volume-title":"Oxygen Chemistry","year":"1991","key":"2024092510041595700_c19"},{"key":"2024092510041595700_c20","doi-asserted-by":"publisher","first-page":"1160","DOI":"10.1021\/tx060061w","article-title":"Nitroxidative, nitrosative, and nitrative stress: Kinetic predictions of reactive nitrogen species chemistry under biological conditions","volume":"19","year":"2006","journal-title":"Chem. Res. Toxicol."},{"key":"2024092510041595700_c21","doi-asserted-by":"publisher","first-page":"297","DOI":"10.2174\/1573407211208040001","article-title":"Nitric oxide, peroxynitrite, peroxynitrous acid, nitroxyl, nitrogen dioxide, nitrous oxide: Biochemical mechanisms and bioaction","volume":"8","year":"2012","journal-title":"Curr. Bioact. Compd."},{"key":"2024092510041595700_c22","doi-asserted-by":"publisher","first-page":"1564","DOI":"10.1021\/acs.jpca.1c00095","article-title":"Dynamics and multiconfiguration potential energy surface for the singlet O2 reactions with radical cations of guanine, 9-methylguanine, 2\u2032-deoxyguanosine, and guanosine","volume":"125","year":"2021","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c23","doi-asserted-by":"publisher","first-page":"1243","DOI":"10.1002\/cplu.202100238","article-title":"Singlet oxygen oxidation of the radical cations of 8-oxo-2\u2032-deoxyguanosine and its 9-methyl analogue: Dynamics, potential energy surface, and products mediated by C5-O2-addition","volume":"86","year":"2021","journal-title":"ChemPlusChem"},{"key":"2024092510041595700_c24","doi-asserted-by":"publisher","first-page":"68","DOI":"10.1021\/acs.jpca.1c09552","article-title":"Singlet O2 reactions with radical cations of 8-bromoguanine and 8-bromoguanosine: Guided-ion beam mass spectrometric measurements and theoretical treatments","volume":"126","year":"2022","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c25","doi-asserted-by":"publisher","first-page":"5458","DOI":"10.1021\/acs.jpcb.2c03748","article-title":"Singlet O2 oxidation of the radical cation versus the dehydrogenated neutral radical of 9-methylguanine in a Watson-Crick base pair. Consequences of structural context","volume":"126","year":"2022","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024092510041595700_c26","doi-asserted-by":"publisher","first-page":"e202300511","DOI":"10.1002\/cphc.202300511","article-title":"Effects of intra-base pair proton transfer on dissociation and singlet oxygenation of 9-methyl-8-oxoguanine\u20131-methyl-cytosine base-pair radical cations","volume":"24","year":"2023","journal-title":"ChemPhysChem"},{"key":"2024092510041595700_c27","doi-asserted-by":"publisher","first-page":"085102","DOI":"10.1063\/5.0160921","article-title":"Spin-orbit charge transfer from guanine and 9-methylguanine radical cations to nitric oxide radicals and the induced triplet-to-singlet intersystem crossing","volume":"159","year":"2023","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c28","doi-asserted-by":"publisher","first-page":"1191","DOI":"10.1038\/1801191a0","article-title":"Effect of nitric oxide on the radiosensitivity of bacteria","volume":"180","year":"1957","journal-title":"Nature"},{"key":"2024092510041595700_c29","doi-asserted-by":"publisher","first-page":"952","DOI":"10.1038\/182952a0","article-title":"Effect of nitric oxide on the radio-sensitivity of tumour cells","volume":"182","year":"1958","journal-title":"Nature"},{"key":"2024092510041595700_c30","doi-asserted-by":"publisher","first-page":"780","DOI":"10.1038\/186780a0","article-title":"Effect of oxygen and nitric oxide on the radiosensitivity of human cells in tissue culture","volume":"186","year":"1960","journal-title":"Nature"},{"key":"2024092510041595700_c31","first-page":"5845","article-title":"Hypoxic mammalian cell radiosensitization by nitric oxide","volume":"53","year":"1993","journal-title":"Cancer Res."},{"key":"2024092510041595700_c32","doi-asserted-by":"publisher","first-page":"377","DOI":"10.1016\/s0360-3016(96)00329-x","article-title":"Radiosensitization of hypoxic tumor cells in vitro by nitric oxide","volume":"36","year":"1996","journal-title":"Int. J. Radiat. Oncol., Biol., Phys."},{"key":"2024092510041595700_c33","doi-asserted-by":"publisher","first-page":"768","DOI":"10.1002\/ijc.20046","article-title":"Nitric oxide as a radiosensitizer: Evidence for an intrinsic role in addition to its effect on oxygen delivery and consumption","volume":"109","year":"2004","journal-title":"Int. J. Cancer"},{"key":"2024092510041595700_c34","doi-asserted-by":"publisher","first-page":"475","DOI":"10.1667\/rr0827.1","article-title":"Radiosensitization by nitric oxide at low radiation doses","volume":"167","year":"2007","journal-title":"Radiat. Res."},{"key":"2024092510041595700_c35","doi-asserted-by":"publisher","first-page":"203","DOI":"10.1016\/j.bcp.2010.09.022","article-title":"DNA strand breaks and hypoxia response inhibition mediate the radiosensitisation effect of nitric oxide donors on prostate cancer under varying oxygen conditions","volume":"81","year":"2011","journal-title":"Biochem. Pharmacol."},{"key":"2024092510041595700_c36","doi-asserted-by":"publisher","first-page":"2600","DOI":"10.1158\/0008-5472.can-11-2303","article-title":"Dinitroazetidines are a novel class of anticancer agents and hypoxia-activated radiation sensitizers developed from highly energetic materials","volume":"72","year":"2012","journal-title":"Cancer Res."},{"key":"2024092510041595700_c37","doi-asserted-by":"publisher","first-page":"47","DOI":"10.1016\/j.niox.2013.04.005","article-title":"DNA damage induced by nitric oxide during ionizing radiation is enhanced at replication","volume":"34","year":"2013","journal-title":"Nitric Oxide"},{"key":"2024092510041595700_c38","doi-asserted-by":"publisher","first-page":"96","DOI":"10.1016\/j.ejpb.2020.03.003","article-title":"Improving tumor hypoxia and radiotherapy resistance via in situ nitric oxide release strategy","volume":"150","year":"2020","journal-title":"Eur. J. Pharm. Biopharm."},{"key":"2024092510041595700_c39","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1007\/978-1-4757-9480-9","volume-title":"Biological Reactive Intermediates V: Basic Mechanistic Research in Toxicology and Human Risk Assessment","author":"Snyder","year":"1996"},{"key":"2024092510041595700_c40","doi-asserted-by":"publisher","first-page":"14","DOI":"10.1016\/j.freeradbiomed.2013.01.014","article-title":"Modification of DNA damage mechanisms by nitric oxide during ionizing radiation","volume":"58","year":"2013","journal-title":"Free Radic. Biol. Med."},{"key":"2024092510041595700_c41","doi-asserted-by":"publisher","first-page":"164","DOI":"10.1007\/s002140050250","article-title":"Multiple basis sets in calculations of triples corrections in coupled-cluster theory","volume":"97","year":"1997","journal-title":"Theor. Chem. Acc."},{"key":"2024092510041595700_c42","doi-asserted-by":"publisher","first-page":"79","DOI":"10.1016\/j.theochem.2006.05.018","article-title":"Optimized virtual orbitals for correlated calculations: Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities","volume":"768","year":"2006","journal-title":"J.\u00a0Mol. Struct.: THEOCHEM"},{"key":"2024092510041595700_c43","doi-asserted-by":"publisher","first-page":"2151","DOI":"10.1021\/ct400057w","article-title":"Describing noncovalent interactions beyond the common approximations: How accurate is the \u2018gold standard,\u2019 CCSD(T) at the complete basis set limit?","volume":"9","year":"2013","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024092510041595700_c44","doi-asserted-by":"publisher","first-page":"2185","DOI":"10.1063\/1.455063","article-title":"Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces","volume":"89","year":"1988","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c45","doi-asserted-by":"publisher","first-page":"157","DOI":"10.1016\/0301-0104(80)80045-0","article-title":"A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach","volume":"48","year":"1980","journal-title":"Chem. Phys."},{"key":"2024092510041595700_c46","doi-asserted-by":"publisher","first-page":"183","DOI":"10.1016\/0009-2614(88)80296-3","article-title":"A simple MC SCF perturbation theory: Orthogonal valence bond M\u00f8ller-Plesset 2 (OVB MP2)","volume":"148","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"2024092510041595700_c47","doi-asserted-by":"publisher","first-page":"5483","DOI":"10.1021\/j100377a012","article-title":"Second-order perturbation theory with a CASSCF reference function","volume":"94","year":"1990","journal-title":"J.\u00a0Phys. Chem."},{"key":"2024092510041595700_c48","doi-asserted-by":"publisher","first-page":"1218","DOI":"10.1063\/1.462209","article-title":"Second-order perturbation theory with a complete active space self-consistent field reference function","volume":"96","year":"1992","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c49","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1007\/978-1-4020-8184-2","volume-title":"Radiation Induced Molecular Phenomena in Nucleic Acids","author":"Shukla","year":"2008"},{"key":"2024092510041595700_c50","doi-asserted-by":"publisher","first-page":"11250","DOI":"10.1021\/jp905978z","article-title":"Reaction of protonated tyrosine with electronically excited singlet molecular oxygen (a1\u0394g): An experimental and trajectory study","volume":"113","year":"2009","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c51","doi-asserted-by":"publisher","first-page":"3393","DOI":"10.1021\/jp994487d","article-title":"Molecular radical cations of oligopeptides","volume":"104","year":"2000","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024092510041595700_c52","doi-asserted-by":"publisher","first-page":"74","DOI":"10.1016\/j.ijms.2010.04.012","article-title":"Gas-phase formation and reactions of radical cations of guanosine, deoxyguanosine and their homodimers and heterodimers","volume":"304","year":"2011","journal-title":"Int. J. Mass Spectrom."},{"key":"2024092510041595700_c53","doi-asserted-by":"publisher","first-page":"11075","DOI":"10.1021\/jp071933l","article-title":"Gas-phase formation of radical cations of monomers and dimers of guanosine by collision-induced dissociation of Cu(II)\u2013guanosine complexes","volume":"111","year":"2007","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024092510041595700_c54","doi-asserted-by":"publisher","first-page":"3159","DOI":"10.1021\/acs.jpclett.7b01251","article-title":"Watson\u2013Crick base pair radical cation as a model for oxidative damage in DNA","volume":"8","year":"2017","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2024092510041595700_c55","doi-asserted-by":"publisher","first-page":"3272","DOI":"10.1021\/acs.jpca.9b01542","article-title":"UV-Vis action spectroscopy of guanine, 9-methylguanine, and guanosine cation radicals in the gas phase","volume":"123","year":"2019","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c56","doi-asserted-by":"publisher","first-page":"569","DOI":"10.1016\/s1044-0305(98)00027-0","article-title":"Collisional damping interface for an electrospray ionization time-of-flight mass spectrometer","volume":"9","year":"1998","journal-title":"J.\u00a0Am. Soc. Mass Spectrom."},{"key":"2024092510041595700_c57","doi-asserted-by":"publisher","first-page":"398","DOI":"10.1016\/1044-0305(92)87067-9","article-title":"Collisional focusing effects in radio frequency quadrupoles","volume":"3","year":"1992","journal-title":"J.\u00a0Am. Soc. Mass Spectrom."},{"key":"2024092510041595700_c58","doi-asserted-by":"publisher","first-page":"166","DOI":"10.1063\/1.449799","article-title":"Translational energy dependence of Ar+ + XY \u2192 ArX+ + Y (XY = H2, D2, HD) from thermal to 30\u00a0eV c.m","volume":"83","year":"1985","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c59","doi-asserted-by":"publisher","first-page":"219","DOI":"10.1016\/s1387-3806(00)00310-9","article-title":"Kinetic energy dependence of ion\u2013molecule reactions: Guided ion beams and threshold measurements","volume":"200","year":"2000","journal-title":"Int. J. Mass Spectrom."},{"key":"2024092510041595700_c60","doi-asserted-by":"publisher","first-page":"571","DOI":"10.1039\/b313133e","article-title":"Fundamentals of ion\u2013molecule chemistry","volume":"19","year":"2004","journal-title":"J.\u00a0Anal. At. Spectrom."},{"key":"2024092510041595700_c61","doi-asserted-by":"publisher","first-page":"5453","DOI":"10.1021\/jp5028004","article-title":"Proton transfer induced somo-to-homo level switching in one-electron oxidized A\u2013T and G\u2013C base pairs: A density functional theory study","volume":"118","year":"2014","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024092510041595700_c62","doi-asserted-by":"publisher","first-page":"17385","DOI":"10.1021\/acs.inorgchem.0c02696","article-title":"Diradical character of neutral heteroleptic bis(1,2-dithiolene) metal complexes: Case study of [Pd(Me2timdt)(mnt)] (Me2timdt = 1,3-dimethyl-2,4,5-trithioxoimidazolidine; mnt2\u2212 = 1,2-dicyano-1,2-ethylenedithiolate)","volume":"59","year":"2020","journal-title":"Inorg. Chem."},{"year":"2016","key":"2024092510041595700_c63"},{"key":"2024092510041595700_c64","doi-asserted-by":"publisher","first-page":"2872","DOI":"10.1021\/ct100326h","article-title":"Computational thermochemistry: Scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries","volume":"6","year":"2010","journal-title":"J.\u00a0Chem. Theory Comput."},{"year":"2013","key":"2024092510041595700_c65"},{"key":"2024092510041595700_c66","doi-asserted-by":"publisher","first-page":"7624","DOI":"10.1063\/1.1795153","article-title":"Triplet instability in doublet systems","volume":"121","year":"2004","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c67","doi-asserted-by":"publisher","first-page":"131101","DOI":"10.1063\/5.0044362","article-title":"Spin contamination in MP2 and CC2, a surprising issue","volume":"154","year":"2021","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c68","doi-asserted-by":"publisher","first-page":"3058","DOI":"10.1063\/1.479586","article-title":"Rotational-resolved pulsed field ionization photoelectron study of NO+(X1\u03a3+, v+ = 0\u201332) in the energy range of 9.24\u201316.80 eV","volume":"111","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c69","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1002\/qua.560360824","article-title":"A diagnostic for determining the quality of single-reference electron correlation methods","volume":"36","year":"1989","journal-title":"Int. J. Quantum Chem."},{"key":"2024092510041595700_c70","doi-asserted-by":"publisher","first-page":"9734","DOI":"10.1063\/1.464352","article-title":"Open-shell coupled-cluster theory","volume":"98","year":"1993","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c71","doi-asserted-by":"publisher","first-page":"134101","DOI":"10.1063\/1.4821834","article-title":"Natural triple excitations in local coupled cluster calculations with pair natural orbitals","volume":"139","year":"2013","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c72","doi-asserted-by":"publisher","first-page":"011101","DOI":"10.1063\/1.5011798","article-title":"Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]","volume":"148","year":"2018","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c73","doi-asserted-by":"publisher","first-page":"112934","DOI":"10.1016\/j.comptc.2020.112934","article-title":"A comparison of DLPNO-CCSD(T) and CCSD(T) method for the determination of the energetics of hydrogen atom transfer reactions","volume":"1187","year":"2020","journal-title":"Comput. Theor. Chem."},{"key":"2024092510041595700_c74","doi-asserted-by":"publisher","first-page":"1525","DOI":"10.1021\/ct501129s","article-title":"Exploring the accuracy limits of local pair natural orbital coupled-cluster theory","volume":"11","year":"2015","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024092510041595700_c75","doi-asserted-by":"publisher","first-page":"4379","DOI":"10.1021\/acs.jpca.7b03195","article-title":"Efficient DLPNO\u2013CCSD(T)-based estimation of formation enthalpies for C-H-O-and N-containing closed-shell compounds validated against critically evaluated experimental data","volume":"121","year":"2017","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c76","doi-asserted-by":"publisher","first-page":"90","DOI":"10.1021\/acs.jpca.9b05734","article-title":"Comprehensive benchmark results for the domain based local pair natural orbital coupled cluster method (DLPNO-CCSD(T)) for closed- and open-shell systems","volume":"124","year":"2020","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c77","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/wcms.81","article-title":"The ORCA program system","volume":"2","year":"2012","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2024092510041595700_c78","doi-asserted-by":"publisher","first-page":"e1327","DOI":"10.1002\/wcms.1327","article-title":"Software update: The ORCA program system, version 4.0","volume":"8","year":"2018","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2024092510041595700_c79","doi-asserted-by":"publisher","first-page":"12264","DOI":"10.1039\/d3sc02341a","article-title":"Variation from closed-shell to open shell electronic structures in oligothiophene bis(dioxolene) complexes","volume":"14","year":"2023","journal-title":"Chem. Sci."},{"key":"2024092510041595700_c80","doi-asserted-by":"publisher","first-page":"537","DOI":"10.1016\/0009-2614(88)80378-6","article-title":"A spin correction procedure for unrestricted Hartree-Fock and M\u00f8ller-Plesset wavefunctions for singlet diradicals and polyradicals","volume":"149","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"2024092510041595700_c81","doi-asserted-by":"publisher","first-page":"168","DOI":"10.1016\/j.cplett.2009.10.055","article-title":"Transition state optimization based on approximate spin-projection (AP) method","volume":"483","year":"2009","journal-title":"Chem. Phys. Lett."},{"key":"2024092510041595700_c82","doi-asserted-by":"publisher","first-page":"7967","DOI":"10.1021\/jp102635s","article-title":"Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations","volume":"114","year":"2010","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c83","doi-asserted-by":"publisher","first-page":"2851","DOI":"10.1021\/jp031064+","article-title":"Main group atoms and dimers studied with a new relativistic ANO basis set","volume":"108","year":"2004","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c84","doi-asserted-by":"publisher","first-page":"6575","DOI":"10.1021\/jp0581126","article-title":"New relativistic ANO basis sets for transition metal atoms","volume":"109","year":"2005","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024092510041595700_c85","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1016\/0009-2614(95)01010-7","article-title":"Multiconfigurational perturbation theory with level shift\u2014The Cr2 potential revisited","volume":"245","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"2024092510041595700_c86","doi-asserted-by":"publisher","first-page":"196","DOI":"10.1016\/s0009-2614(97)00669-6","article-title":"Multiconfiguration perturbation theory with imaginary level shift","volume":"274","year":"1997","journal-title":"Chem. Phys. Lett."},{"key":"2024092510041595700_c87","doi-asserted-by":"publisher","first-page":"084302","DOI":"10.1063\/1.2336217","article-title":"Ab initio determination of the ionization potentials of DNA and RNA nucleobases","volume":"125","year":"2006","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c88","doi-asserted-by":"publisher","first-page":"142","DOI":"10.1016\/j.cplett.2004.08.032","article-title":"A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)","volume":"396","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"2024092510041595700_c89","doi-asserted-by":"publisher","first-page":"291","DOI":"10.1007\/bf01120130","article-title":"Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions","volume":"77","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"2024092510041595700_c90","doi-asserted-by":"publisher","first-page":"194102","DOI":"10.1063\/1.5047280","article-title":"New compact density matrix averaged ANO basis sets for relativistic calculations","volume":"149","year":"2018","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c91","doi-asserted-by":"publisher","first-page":"4814","DOI":"10.1021\/acs.jcim.9b00725","article-title":"New basis set exchange: An open, up-to-date resource for the molecular sciences community","volume":"59","year":"2019","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"2024092510041595700_c92","doi-asserted-by":"publisher","first-page":"5925","DOI":"10.1021\/acs.jctc.9b00532","article-title":"OpenMolcas: From source code to insight","volume":"15","year":"2019","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024092510041595700_c93","doi-asserted-by":"publisher","first-page":"6933","DOI":"10.1021\/acs.jctc.3c00182","article-title":"The OpenMolcas Web: A community-driven approach to advancing computational chemistry","volume":"19","year":"2023","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024092510041595700_c94","doi-asserted-by":"publisher","first-page":"359","DOI":"10.1063\/1.1700424","article-title":"Unimolecular dissociations and free radical recombination reactions","volume":"20","year":"1952","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c95","doi-asserted-by":"publisher","first-page":"379","DOI":"10.1145\/362248.362275","article-title":"Algorithm 448: Number of multiply-restricted partitions","volume":"16","year":"1973","journal-title":"Commun. ACM"},{"year":"1993","key":"2024092510041595700_c96","article-title":"A general RRKM program (QCPE 644), quantum chemistry program exchange"},{"key":"2024092510041595700_c97","doi-asserted-by":"publisher","first-page":"4499","DOI":"10.1063\/1.473494","article-title":"Statistical modeling of collision-induced dissociation thresholds","volume":"106","year":"1997","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c98","doi-asserted-by":"publisher","first-page":"27510","DOI":"10.1039\/c8cp05453c","article-title":"Reactions of water with radical cations of guanine, 9-methylguanine, 2\u2032-deoxyguanosine and guanosine: Keto-enol isomerization, C8-hydroxylation, and effects of N9-substitution","volume":"20","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024092510041595700_c99","doi-asserted-by":"publisher","first-page":"779","DOI":"10.1016\/s1387-3806(03)00244-6","article-title":"Structures and fragmentations of electrosprayed Zn(II) complexes of carboxylic acids in the gas phase: Isomerisation versus desolvation during the last desolvation step","volume":"228","year":"2003","journal-title":"Int. J. Mass Spectrom."},{"key":"2024092510041595700_c100","doi-asserted-by":"publisher","first-page":"14875","DOI":"10.1039\/d0cp01788d","article-title":"Mass spectrometry and computational study of collision-induced dissociation of 9-methylguanine-1-methylcytosine base-pair radical cation: Intra-base-pair proton transfer and hydrogen transfer, non-statistical dissociation, and reaction with a water ligand","volume":"22","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024092510041595700_c101","doi-asserted-by":"publisher","first-page":"9263","DOI":"10.1039\/d2cp00312k","article-title":"Collision-induced dissociation of homodimeric and heterodimeric radical cations of 9-methylguanine and 9-methyl-8-oxoguanine: Correlation between intra-base pair proton transfer originating from the N1\u2013H at a Watson\u2013Crick edge and non-statistical dissociation","volume":"24","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024092510041595700_c102","doi-asserted-by":"publisher","first-page":"425","DOI":"10.1016\/0009-2614(85)87240-7","article-title":"Statistical adiabatic channel model of ion-neutral dipole capture rate constants","volume":"122","year":"1985","journal-title":"Chem. Phys. Lett."},{"key":"2024092510041595700_c103","doi-asserted-by":"publisher","first-page":"344","DOI":"10.1016\/j.jcp.2013.05.038","article-title":"Free molecular collision cross section calculation methods for nanoparticles and complex ions with energy accommodation","volume":"251","year":"2013","journal-title":"J.\u00a0Comput. Phys."},{"key":"2024092510041595700_c104","doi-asserted-by":"publisher","first-page":"194107","DOI":"10.1063\/1.4901890","article-title":"Collision cross section calculations for polyatomic ions considering rotating diatomic\/linear gas molecules","volume":"141","year":"2014","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c105","doi-asserted-by":"publisher","first-page":"3127","DOI":"10.1002\/chem.201504140","article-title":"Capturing transient endoperoxide in the singlet oxygen oxidation of guanine","volume":"22","year":"2016","journal-title":"Chem.-Eur. J."},{"key":"2024092510041595700_c106","doi-asserted-by":"publisher","first-page":"24464","DOI":"10.1039\/d1cp03884b","article-title":"Reaction mechanism and dynamics for C8-hydroxylation of 9-methylguanine radical cation by water molecules","volume":"23","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024092510041595700_c107","doi-asserted-by":"publisher","first-page":"1427","DOI":"10.3762\/bjnano.8.143","article-title":"Spin-chemistry concepts for spintronics scientists","volume":"8","year":"2017","journal-title":"Beilstein J. Nanotechnol."},{"key":"2024092510041595700_c108","doi-asserted-by":"publisher","first-page":"905","DOI":"10.1063\/1.1747085","article-title":"Triplet-Singlet transitions in organic molecules. Lifetime measurements of the triplet state","volume":"17","year":"1949","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024092510041595700_c109","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1016\/0301-0104(87)80102-7","article-title":"Theoretical treatment of the recombination probability of radical pairs with consideration of singlet-triplet transitions induced by paramagnetic relaxation","volume":"117","year":"1987","journal-title":"Chem. Phys."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0230367\/20173708\/125101_1_5.0230367.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0230367\/20173708\/125101_1_5.0230367.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,9,25]],"date-time":"2024-09-25T16:21:51Z","timestamp":1727281311000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/161\/12\/125101\/3313998\/Nitrosation-mechanisms-kinetics-and-dynamics-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,9,25]]},"references-count":109,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2024,9,28]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0230367","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"type":"print","value":"0021-9606"},{"type":"electronic","value":"1089-7690"}],"subject":[],"published-other":{"date-parts":[[2024,9,28]]},"published":{"date-parts":[[2024,9,25]]},"article-number":"125101"}}