{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T20:20:27Z","timestamp":1772137227521,"version":"3.50.1"},"reference-count":59,"publisher":"AIP Publishing","issue":"24","funder":[{"DOI":"10.13039\/501100011002","name":"National Natural Science Foundation of China-Yunnan Joint Fund","doi-asserted-by":"publisher","award":["51876199"],"award-info":[{"award-number":["51876199"]}],"id":[{"id":"10.13039\/501100011002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012166","name":"National Key Research and Development Program of China","doi-asserted-by":"publisher","award":["2016YFC0202600"],"award-info":[{"award-number":["2016YFC0202600"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005236","name":"Chinese Universities Scientific Fund","doi-asserted-by":"publisher","award":["WK2310000069"],"award-info":[{"award-number":["WK2310000069"]}],"id":[{"id":"10.13039\/501100005236","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2021,6,28]]},"abstract":"<jats:p>Photoionization cross sections (PICSs) for the products of the reaction from CN with toluene, including benzonitrile and o\/m\/p-cyanotoluene, were obtained at photon energies ranging from ionization thresholds to 14\u00a0eV by tunable synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS). Theoretical calculations based on the frozen-core Hartree\u2013Fock approximation and Franck\u2013Condon simulations were carried out to cross-verify the measured PICS. The results show that the photoionization cross sections of benzonitrile and cyanotoluene isomers are similar. The generalized charge decomposition analysis was used to investigate the components of the highest occupied molecular orbital (HOMO) and HOMO-1. It was found that the HOMO and HOMO-1 of benzonitrile and cyanotoluene isomers are dominated by the features of the benzene ring, indicating that the substitution of CN and methyl has a minor influence on the PICS of the studied molecules. The reported PICS on benzonitrile and cyanotoluene isomers in the present work could contribute to the near-threshold PIMS experiments and determine the ionization and dissociation rates in interstellar space for these crucial species. The theoretical analysis on characteristics of molecular orbitals provides clues to estimating the PICS of similar substituted aromatic compounds.<\/jats:p>","DOI":"10.1063\/5.0053119","type":"journal-article","created":{"date-parts":[[2021,6,22]],"date-time":"2021-06-22T07:06:30Z","timestamp":1624345590000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":6,"title":["Combined experimental and theoretical study on photoionization cross sections of benzonitrile and\n                    <i>o<\/i>\n                    \/\n                    <i>m<\/i>\n                    \/\n                    <i>p<\/i>\n                    -cyanotoluene"],"prefix":"10.1063","volume":"154","author":[{"given":"Jiabin","family":"Huang","sequence":"first","affiliation":[{"name":"Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China 1 , Hefei, Anhui 230026, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8167-6114","authenticated-orcid":false,"given":"Can","family":"Huang","sequence":"additional","affiliation":[{"name":"Chair of Technical Thermodynamics, RWTH Aachen University 2 , 52062 Aachen, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaoqing","family":"Wu","sequence":"additional","affiliation":[{"name":"Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China 1 , Hefei, Anhui 230026, People\u2019s Republic of China"},{"name":"National Synchrotron Radiation Laboratory, University of Science and Technology of China 3 , Hefei, Anhui 230029, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Qifeng","family":"Hou","sequence":"additional","affiliation":[{"name":"Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China 1 , Hefei, Anhui 230026, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3915-300X","authenticated-orcid":false,"given":"Guangjun","family":"Tian","sequence":"additional","affiliation":[{"name":"Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University 4 , Qinhuangdao 066004, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7076-3412","authenticated-orcid":false,"given":"Jiuzhong","family":"Yang","sequence":"additional","affiliation":[{"name":"National Synchrotron Radiation Laboratory, University of Science and Technology of China 3 , Hefei, Anhui 230029, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9730-8487","authenticated-orcid":false,"given":"Feng","family":"Zhang","sequence":"additional","affiliation":[{"name":"Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China 1 , Hefei, Anhui 230026, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2021,6,22]]},"reference":[{"issue":"2","key":"2023062617102013500_c1","doi-asserted-by":"publisher","first-page":"581","DOI":"10.1016\/j.icarus.2008.12.005","volume":"200","year":"2009","journal-title":"Icarus"},{"issue":"E5","key":"2023062617102013500_c2","doi-asserted-by":"publisher","first-page":"E05007","DOI":"10.1029\/2007je002997","volume":"113","year":"2008","journal-title":"J. Geophys. Res.: Planets"},{"issue":"14-15","key":"2023062617102013500_c3","doi-asserted-by":"publisher","first-page":"1895","DOI":"10.1016\/j.pss.2009.06.016","volume":"57","year":"2009","journal-title":"Planet. Space Sci."},{"issue":"8","key":"2023062617102013500_c4","doi-asserted-by":"publisher","first-page":"5867","DOI":"10.1039\/c5cp06389b","volume":"18","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023062617102013500_c5","doi-asserted-by":"publisher","first-page":"399","DOI":"10.1086\/173086","volume":"414","year":"1993","journal-title":"Astrophys. J."},{"issue":"14-15","key":"2023062617102013500_c6","doi-asserted-by":"publisher","first-page":"1017","DOI":"10.1016\/j.pss.2003.06.003","volume":"51","year":"2003","journal-title":"Planet. Space Sci."},{"issue":"1","key":"2023062617102013500_c7","doi-asserted-by":"publisher","first-page":"477","DOI":"10.1016\/j.icarus.2009.11.002","volume":"207","year":"2010","journal-title":"Icarus"},{"issue":"29","key":"2023062617102013500_c8","doi-asserted-by":"publisher","first-page":"6679","DOI":"10.1021\/jp0689520","volume":"111","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"2023062617102013500_c9","doi-asserted-by":"publisher","first-page":"218","DOI":"10.1016\/j.icarus.2014.09.039","volume":"247","year":"2015","journal-title":"Icarus"},{"issue":"39","key":"2023062617102013500_c10","doi-asserted-by":"publisher","first-page":"7950","DOI":"10.1021\/acs.jpca.0c06900","volume":"124","year":"2020","journal-title":"J. Phys. Chem. A"},{"issue":"4","key":"2023062617102013500_c11","doi-asserted-by":"publisher","first-page":"1749","DOI":"10.1021\/jp909633a","volume":"114","year":"2010","journal-title":"J. Phys. Chem. A"},{"issue":"9","key":"2023062617102013500_c12","doi-asserted-by":"publisher","first-page":"2820","DOI":"10.1021\/ja00347a049","volume":"105","year":"1983","journal-title":"J. Am. Chem. Soc."},{"key":"2023062617102013500_c13","doi-asserted-by":"publisher","first-page":"2006","DOI":"10.1039\/j29710002006","volume":"1971","journal-title":"J. Chem. Soc. B"},{"issue":"14","key":"2023062617102013500_c14","doi-asserted-by":"publisher","first-page":"4204","DOI":"10.1021\/ja00404a038","volume":"103","year":"1981","journal-title":"J. Am. Chem. Soc."},{"issue":"6372","key":"2023062617102013500_c15","doi-asserted-by":"publisher","first-page":"202","DOI":"10.1126\/science.aao4890","volume":"359","year":"2018","journal-title":"Science"},{"key":"2023062617102013500_c16","doi-asserted-by":"publisher","first-page":"3231","DOI":"10.1021\/acs.jpca.1c00129","volume":"125","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"2023062617102013500_c17","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1146\/annurev-physchem-040215-112553","volume":"67","year":"2016","journal-title":"Annu. Rev. Phys. Chem."},{"key":"2023062617102013500_c18","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1016\/j.icarus.2019.03.024","volume":"329","year":"2019","journal-title":"Icarus"},{"issue":"3","key":"2023062617102013500_c19","doi-asserted-by":"publisher","first-page":"210","DOI":"10.1016\/j.ijms.2007.10.013","volume":"269","year":"2008","journal-title":"Int. J. Mass Spectrom."},{"issue":"1-3","key":"2023062617102013500_c20","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1016\/j.ijms.2005.08.018","volume":"247","year":"2005","journal-title":"Int. J. Mass Spectrom."},{"issue":"1","key":"2023062617102013500_c21","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/j.proci.2012.09.002","volume":"34","year":"2013","journal-title":"Proc. Combust. Inst."},{"issue":"18","key":"2023062617102013500_c22","doi-asserted-by":"publisher","first-page":"9106","DOI":"10.1039\/c9cp00623k","volume":"21","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"46","key":"2023062617102013500_c23","doi-asserted-by":"publisher","first-page":"25907","DOI":"10.1039\/c9cp05809e","volume":"21","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023062617102013500_c24","doi-asserted-by":"publisher","first-page":"A105","DOI":"10.1051\/0004-6361\/201628742","volume":"602","year":"2017","journal-title":"Astron. Astrophys."},{"issue":"6","key":"2023062617102013500_c25","doi-asserted-by":"publisher","first-page":"1941","DOI":"10.1007\/s00216-007-1571-x","volume":"389","year":"2007","journal-title":"Anal. Bioanal. Chem."},{"issue":"24","key":"2023062617102013500_c26","doi-asserted-by":"publisher","first-page":"3994","DOI":"10.1002\/rcm.4339","volume":"23","year":"2009","journal-title":"Rapid Commun. Mass Spectrom."},{"issue":"21","key":"2023062617102013500_c27","doi-asserted-by":"publisher","first-page":"e8899","DOI":"10.1002\/rcm.8899","volume":"34","year":"2020","journal-title":"Rapid Commun. Mass Spectrom."},{"issue":"22","key":"2023062617102013500_c28","doi-asserted-by":"publisher","first-page":"4532","DOI":"10.1021\/acs.jpclett.5b01891","volume":"6","year":"2015","journal-title":"J. Phys. Chem. Lett."},{"issue":"5","key":"2023062617102013500_c29","doi-asserted-by":"publisher","first-page":"2572","DOI":"10.1103\/physreva.25.2572","volume":"25","year":"1982","journal-title":"Phys. Rev. A"},{"issue":"15","key":"2023062617102013500_c30","doi-asserted-by":"publisher","first-page":"2166","DOI":"10.1021\/j150615a006","volume":"85","year":"1981","journal-title":"J. Phys. Chem."},{"issue":"9","key":"2023062617102013500_c31","doi-asserted-by":"publisher","first-page":"6464","DOI":"10.1063\/1.467237","volume":"100","year":"1994","journal-title":"J. Chem. Phys."},{"issue":"12","key":"2023062617102013500_c32","doi-asserted-by":"publisher","first-page":"5344","DOI":"10.1063\/1.479794","volume":"111","year":"1999","journal-title":"J. Chem. Phys."},{"issue":"40","key":"2023062617102013500_c33","doi-asserted-by":"publisher","first-page":"7890","DOI":"10.1021\/acs.jpca.6b06634","volume":"120","year":"2016","journal-title":"J. Phys. Chem. A"},{"key":"2023062617102013500_c34","doi-asserted-by":"publisher","first-page":"427","DOI":"10.1146\/annurev-astro-082708-101654","volume":"47","year":"2009","journal-title":"Annu. Rev. Astron. Astrophys."},{"issue":"4","key":"2023062617102013500_c35","doi-asserted-by":"publisher","first-page":"1035","DOI":"10.1107\/s1600577516005816","volume":"23","year":"2016","journal-title":"J. Synchrotron Radiat."},{"issue":"3","key":"2023062617102013500_c36","doi-asserted-by":"publisher","first-page":"034108","DOI":"10.1063\/1.2148954","volume":"124","year":"2006","journal-title":"J. Chem. Phys."},{"issue":"1","key":"2023062617102013500_c37","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1063\/1.481769","volume":"113","year":"2000","journal-title":"J. Chem. Phys."},{"issue":"8","key":"2023062617102013500_c38","doi-asserted-by":"publisher","first-page":"3774","DOI":"10.1021\/acs.jctc.6b00554","volume":"12","year":"2016","journal-title":"J. Chem. Theory Comput."},{"issue":"3-4","key":"2023062617102013500_c39","doi-asserted-by":"publisher","first-page":"447","DOI":"10.1016\/s0009-2614(00)01096-4","volume":"330","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"2023062617102013500_c40","doi-asserted-by":"publisher","first-page":"165","DOI":"10.1016\/0022-2860(80)85234-3","volume":"62","year":"1980","journal-title":"J. Mol. Struct."},{"issue":"11","key":"2023062617102013500_c41","doi-asserted-by":"publisher","first-page":"1492","DOI":"10.1021\/ed077p1492","volume":"77","year":"2000","journal-title":"J. Chem. Educ."},{"issue":"1","key":"2023062617102013500_c42","first-page":"24","volume":"17","year":"2011","journal-title":"Int. J. Philos. Chem."},{"issue":"36","key":"2023062617102013500_c43","doi-asserted-by":"publisher","first-page":"12332","DOI":"10.1002\/anie.201904609","volume":"58","year":"2019","journal-title":"Angew. Chem., Int. Ed."},{"issue":"23","key":"2023062617102013500_c44","doi-asserted-by":"publisher","first-page":"234106","DOI":"10.1063\/1.2805393","volume":"127","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023062617102013500_c45","first-page":"139","volume-title":"Annual Reports in Computational Chemistry","year":"2017"},{"key":"2023062617102013500_c46","year":"2016"},{"issue":"1","key":"2023062617102013500_c47","doi-asserted-by":"publisher","first-page":"e1327","DOI":"10.1002\/wcms.2018.8.issue-2","volume":"8","year":"2018","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2023062617102013500_c48","year":"2012"},{"issue":"23","key":"2023062617102013500_c49","doi-asserted-by":"publisher","first-page":"9352","DOI":"10.1021\/j100023a009","volume":"99","year":"1995","journal-title":"J. Phys. Chem."},{"key":"2023062617102013500_c50","doi-asserted-by":"publisher","first-page":"111","DOI":"10.12677\/japc.2015.44013","volume":"4","year":"2015","journal-title":"J. Adv. Phys. Chem."},{"issue":"5","key":"2023062617102013500_c51","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","year":"2012","journal-title":"J. Comput. Chem."},{"issue":"4","key":"2023062617102013500_c52","doi-asserted-by":"publisher","first-page":"369","DOI":"10.1016\/0022-4073(62)90023-7","volume":"2","year":"1962","journal-title":"J. Quant. Spectrosc. Radiat. Transfer"},{"issue":"2-3","key":"2023062617102013500_c53","doi-asserted-by":"publisher","first-page":"137","DOI":"10.1016\/j.ijms.2011.01.024","volume":"303","year":"2011","journal-title":"Int. J. Mass Spectrom."},{"issue":"10","key":"2023062617102013500_c54","doi-asserted-by":"publisher","first-page":"2563","DOI":"10.1246\/bcsj.47.2563","volume":"47","year":"1974","journal-title":"Bull. Chem. Soc. Jpn."},{"issue":"3","key":"2023062617102013500_c55","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1016\/j.elspec.2004.09.020","volume":"142","year":"2005","journal-title":"J. Electron Spectrosc. Relat. Phenom."},{"issue":"50","key":"2023062617102013500_c56","doi-asserted-by":"publisher","first-page":"12339","DOI":"10.1021\/acs.jpca.5b06949","volume":"119","year":"2015","journal-title":"J. Phys. Chem. A"},{"issue":"1-3","key":"2023062617102013500_c57","doi-asserted-by":"publisher","first-page":"167","DOI":"10.1016\/s0368-2048(99)00046-8","volume":"100","year":"1999","journal-title":"J. Electron Spectrosc. Relat. Phenom."},{"issue":"15","key":"2023062617102013500_c58","doi-asserted-by":"publisher","first-page":"154303","DOI":"10.1063\/1.3701762","volume":"136","year":"2012","journal-title":"J. Chem. Phys."},{"issue":"1","key":"2023062617102013500_c59","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1016\/s0301-0104(97)00373-x","volume":"229","year":"1998","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\/5.0053119\/15965406\/244301_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0053119\/15965406\/244301_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,6,26]],"date-time":"2023-06-26T15:42:10Z","timestamp":1687794130000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/154\/24\/244301\/200512\/Combined-experimental-and-theoretical-study-on"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,6,22]]},"references-count":59,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2021,6,28]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0053119","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.14676096.v1","asserted-by":"object"}]},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2021,6,28]]},"published":{"date-parts":[[2021,6,22]]},"article-number":"244301"}}