{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,8,2]],"date-time":"2025-08-02T19:41:04Z","timestamp":1754163664654,"version":"3.41.2"},"reference-count":95,"publisher":"AIP Publishing","issue":"4","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\/100006943","name":"Graduate Center","doi-asserted-by":"publisher","award":["Dissertation Fellowship"],"award-info":[{"award-number":["Dissertation Fellowship"]}],"id":[{"id":"10.13039\/100006943","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2025,7,28]]},"abstract":"<jats:p>8-oxoguanine (OG) is a prevalent DNA lesion and exhibits a significantly lower oxidation potential than natural nucleic acid components, making the formation of OG\u2022+ radical cation the most efficient hole trap in the one-electron oxidation of DNA. Nitric oxide (\u2022NO) is a precursor to reactive nitrogen species and plays multiple roles in biological activities, including DNA base nitrosation and enhancement of DNA radiosensitivity in radiotherapy. Herein, we report the reaction of \u2022NO with 9-methyl-8-oxoguanine radical cation (9MOG\u2022+), a model compound for OG\u2022+ nucleoside. 9MOG\u2022+ was generated via redox dissociation of [CuII(9MOG)3]\u20222+ and its reaction with \u2022NO was investigated using electrospray ionization guided-ion beam mass spectrometry as a function of kinetic energy. Multiple coupled reaction potential energy surfaces were computed using spin-projected \u03c9B97XD, DLPNO-CCSD(T), and CASPT2 methods, with theoretical results benchmarked against experimentally determined reaction thermodynamics. The synergistic experiment and computation revealed distinct reaction mechanisms and dynamics across the open-shell singlet, close-shell singlet, and triplet states formed in radical\u2013radical collisions. Comparison with the reaction of \u2022NO with guanine radical cation (G\u2022+) [Benny and Liu, J. Chem. Phys. 159, 085102 (2023) and Benny et al., J. Chem. Phys. 161, 125101 (2024)] addressed the resemblances and distinctions between \u2022NO reaction dynamics with OG\u2022+ vs G\u2022+. On the one hand, both systems present spin\u2013orbit charge transfer, forming vibrationally excited NO+(\u03bd+ = 1) product ions. On the other hand, OG\u2022+ demonstrates lower nitrosation efficiency than G\u2022+ due to few pathways, less favorable thermodynamics, and constrained stereodynamics. Only the closed-shell singlet [5-NO-9MOG]+ product was detected. This study provides new insights into \u2022NO-mediated DNA damage.<\/jats:p>","DOI":"10.1063\/5.0283629","type":"journal-article","created":{"date-parts":[[2025,7,28]],"date-time":"2025-07-28T11:01:22Z","timestamp":1753700482000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Electron spin, kinetic energy, and stereodynamics control of the reaction between 9-methyl-8-oxoguanine radical cation and nitric oxide"],"prefix":"10.1063","volume":"163","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\/0000-0001-9577-3740","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":[[2025,7,28]]},"reference":[{"key":"2025073106514292100_c1","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1053\/j.spid.2006.04.002","article-title":"Nitric oxide","volume":"17","year":"2006","journal-title":"Semin. 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