{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T06:27:50Z","timestamp":1782887270711,"version":"3.54.5"},"reference-count":104,"publisher":"Royal Society of Chemistry (RSC)","issue":"4","license":[{"start":{"date-parts":[[2025,1,9]],"date-time":"2025-01-09T00:00:00Z","timestamp":1736380800000},"content-version":"am","delay-in-days":374,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    This study focuses on the mutual interaction of substituents in the nucleophiles and substrates \u2013 Hammett\u2013Br\u00f8nsted parameters (\n                    <jats:italic>\u03c1<\/jats:italic>\n                    <jats:sub>XY<\/jats:sub>\n                    ,\n                    <jats:italic>\u03c1<\/jats:italic>\n                    <jats:sub>X<\/jats:sub>\n                    ,\n                    <jats:italic>\u03c1<\/jats:italic>\n                    <jats:sub>Y<\/jats:sub>\n                    and\n                    <jats:italic>\u03b2<\/jats:italic>\n                    <jats:sub>X<\/jats:sub>\n                    ) and Fukui function are considered for the study.\n                  <\/jats:p>","DOI":"10.1039\/d3cp04272c","type":"journal-article","created":{"date-parts":[[2024,1,9]],"date-time":"2024-01-09T03:10:40Z","timestamp":1704769840000},"page":"3168-3183","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical investigation of nucleophilic substitution reaction of phenyl carbonyl isothiocyanates with pyridines in gas and polar aprotic solvent"],"prefix":"10.1039","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6803-1888","authenticated-orcid":false,"given":"Keshab Kumar","family":"Adhikary","sequence":"first","affiliation":[{"name":"Center for Environmental and Energy Research (CEER) \u2013 Engineering of Materials via Catalysis and Characterization, Ghent University Global Campus, 119-5 Songdomunhwa-Ro, Yeonsu-Gu, Incheon, 406-840, South Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5184-5500","authenticated-orcid":false,"given":"Francis","family":"Verpoort","sequence":"additional","affiliation":[{"name":"Laboratory of Organometallics, Catalysis and Ordered Materials, State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China"},{"name":"National Research Tomsk Polytechnic University, Lenin Avenue 30, 634050 Tomsk, Russian Federation"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6376-5890","authenticated-orcid":false,"given":"Philippe M.","family":"Heynderickx","sequence":"additional","affiliation":[{"name":"Center for Environmental and Energy Research (CEER) \u2013 Engineering of Materials via Catalysis and Characterization, Ghent University Global Campus, 119-5 Songdomunhwa-Ro, Yeonsu-Gu, Incheon, 406-840, South Korea"},{"name":"Department of Green Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, Ghent, B-9000, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2024]]},"reference":[{"issue":"2","key":"D3CP04272C\/cit1\/1","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1002\/(SICI)1099-1395(199802)11:2<115::AID-POC985>3.0.CO;2-B","volume":"11","author":"Kim","year":"1998","journal-title":"J. Phys. Org. Chem."},{"issue":"8","key":"D3CP04272C\/cit2\/1","first-page":"868","volume":"18","author":"Wang","year":"1997","journal-title":"Bull. Korean Chem. Soc."},{"issue":"34","key":"D3CP04272C\/cit3\/1","doi-asserted-by":"publisher","first-page":"7302","DOI":"10.1021\/jp991115w","volume":"103","author":"Lee","year":"1999","journal-title":"J. Phys. Chem. B"},{"issue":"6","key":"D3CP04272C\/cit4\/1","doi-asserted-by":"publisher","first-page":"1953","DOI":"10.1021\/jo0164047","volume":"67","author":"Kim","year":"2002","journal-title":"J. Org. Chem."},{"issue":"9","key":"D3CP04272C\/cit5\/1","doi-asserted-by":"publisher","first-page":"3166","DOI":"10.1021\/jo049812u","volume":"69","author":"Um","year":"2004","journal-title":"J. Org. Chem."},{"issue":"12","key":"D3CP04272C\/cit6\/1","doi-asserted-by":"publisher","first-page":"708","DOI":"10.1002\/kin.20605","volume":"43","author":"Castro","year":"2011","journal-title":"Int. J. Chem. Kinet."},{"issue":"3","key":"D3CP04272C\/cit7\/1","doi-asserted-by":"publisher","first-page":"202","DOI":"10.1002\/kin.20756","volume":"45","author":"Aguayo","year":"2013","journal-title":"Int. J. Chem. Kinet."},{"issue":"12","key":"D3CP04272C\/cit8\/1","doi-asserted-by":"publisher","first-page":"3588","DOI":"10.5012\/BKCS.2010.31.12.3588","volume":"31","author":"Lee","year":"2010","journal-title":"Bull. Korean Chem. Soc."},{"issue":"16","key":"D3CP04272C\/cit9\/1","doi-asserted-by":"publisher","first-page":"3801","DOI":"10.1039\/C0OB00031K","volume":"8","author":"Um","year":"2010","journal-title":"Org. Biomol. Chem."},{"issue":"6","key":"D3CP04272C\/cit10\/1","doi-asserted-by":"publisher","first-page":"1829","DOI":"10.5012\/BKCS.2013.34.6.1829","volume":"34","author":"Lee","year":"2013","journal-title":"Bull. Korean Chem. Soc."},{"issue":"5","key":"D3CP04272C\/cit11\/1","doi-asserted-by":"publisher","first-page":"1460","DOI":"10.5012\/bkcs.2014.35.5.1460","volume":"35","author":"Keshab Kumar Adhikary","year":"2014","journal-title":"Bull. Korean Chem. Soc."},{"key":"D3CP04272C\/cit12\/1","doi-asserted-by":"publisher","first-page":"1529","DOI":"10.1135\/cccc19991529","volume":"64","author":"Ikchoon LEE1","year":"1999","journal-title":"Collect. Czech. Chem. Commun."},{"issue":"26","key":"D3CP04272C\/cit13\/1","doi-asserted-by":"publisher","first-page":"5921","DOI":"10.1021\/jp065951z","volume":"111","author":"Herrera","year":"2007","journal-title":"J. Phys. Chem. A"},{"issue":"12","key":"D3CP04272C\/cit14\/1","doi-asserted-by":"publisher","first-page":"1982","DOI":"10.1007\/s11426-011-4447-z","volume":"54","author":"Cer\u00f3n","year":"2011","journal-title":"Sci. China Chem."},{"issue":"10","key":"D3CP04272C\/cit15\/1","doi-asserted-by":"publisher","first-page":"1375","DOI":"10.1080\/00268971003698064","volume":"108","author":"Duarte","year":"2010","journal-title":"Mol. Phys."},{"issue":"1","key":"D3CP04272C\/cit16\/1","doi-asserted-by":"publisher","first-page":"447","DOI":"10.1016\/S0304-3975(99)00327-8","volume":"237","author":"Litow","year":"2000","journal-title":"Theor. Comput. Sci."},{"issue":"21","key":"D3CP04272C\/cit17\/1","doi-asserted-by":"publisher","first-page":"6963","DOI":"10.1021\/ja00463a032","volume":"99","author":"Gresser","year":"1977","journal-title":"J. Am. Chem. Soc."},{"issue":"21","key":"D3CP04272C\/cit18\/1","doi-asserted-by":"publisher","first-page":"6970","DOI":"10.1021\/ja00463a033","volume":"99","author":"Gresser","year":"1977","journal-title":"J. Am. Chem. Soc."},{"issue":"19","key":"D3CP04272C\/cit19\/1","doi-asserted-by":"publisher","first-page":"3595","DOI":"10.1021\/jo00219a029","volume":"50","author":"Castro","year":"1985","journal-title":"J. Org. Chem."},{"key":"D3CP04272C\/cit20\/1","doi-asserted-by":"publisher","first-page":"1169","DOI":"10.1039\/P29950001169","volume":"6","author":"Oh","year":"1995","journal-title":"J. Chem. Soc. Perkin Trans. 2"},{"key":"D3CP04272C\/cit21\/1","doi-asserted-by":"publisher","first-page":"2257","DOI":"10.1039\/P29950002257","volume":"12","author":"Kim","year":"1995","journal-title":"J. Chem. Soc. Perkin Trans. 2"},{"issue":"22","key":"D3CP04272C\/cit22\/1","doi-asserted-by":"publisher","first-page":"4398","DOI":"10.1021\/jp984187g","volume":"103","author":"Toro-Labb\u00e9","year":"1999","journal-title":"J. Phys. Chem. A"},{"issue":"8","key":"D3CP04272C\/cit23\/1","doi-asserted-by":"publisher","first-page":"1748","DOI":"10.1021\/jp0452756","volume":"109","author":"Guti\u00e9rrez-Oliva","year":"2005","journal-title":"J. Phys. Chem. A"},{"issue":"15","key":"D3CP04272C\/cit24\/1","doi-asserted-by":"publisher","first-page":"7096","DOI":"10.1063\/1.1792091","volume":"121","author":"Herrera","year":"2004","journal-title":"J. Chem. Phys."},{"issue":"1","key":"D3CP04272C\/cit25\/1","doi-asserted-by":"publisher","first-page":"155","DOI":"10.1146\/annurev.pc.15.100164.001103","volume":"15","author":"Marcus","year":"1964","journal-title":"Annu. Rev. Phys. Chem."},{"issue":"3039","key":"D3CP04272C\/cit26\/1","doi-asserted-by":"publisher","first-page":"340","DOI":"10.1126\/science.117.3039.340","volume":"117","author":"Leffler","year":"1953","journal-title":"Science"},{"issue":"6","key":"D3CP04272C\/cit27\/1","doi-asserted-by":"publisher","first-page":"899","DOI":"10.1021\/cr00088a005","volume":"88","author":"Reed","year":"1988","journal-title":"Chem. Rev."},{"issue":"1","key":"D3CP04272C\/cit28\/1","doi-asserted-by":"publisher","first-page":"205","DOI":"10.1021\/jp046577a","volume":"109","author":"Morell","year":"2005","journal-title":"J. Phys. Chem. A"},{"issue":"4","key":"D3CP04272C\/cit29\/1","doi-asserted-by":"publisher","first-page":"342","DOI":"10.1016\/j.cplett.2006.05.003","volume":"425","author":"Morell","year":"2006","journal-title":"Chem. Phys. Lett."},{"issue":"29","key":"D3CP04272C\/cit30\/1","doi-asserted-by":"publisher","first-page":"8240","DOI":"10.1002\/chem.200700365","volume":"13","author":"Ayers","year":"2007","journal-title":"Chem. \u2013 Eur. J."},{"issue":"23","key":"D3CP04272C\/cit31\/1","doi-asserted-by":"publisher","first-page":"4161","DOI":"10.1021\/j100717a029","volume":"74","author":"Fukui","year":"1970","journal-title":"J. Phys. Chem."},{"issue":"12","key":"D3CP04272C\/cit32\/1","doi-asserted-by":"publisher","first-page":"363","DOI":"10.1021\/ar00072a001","volume":"14","author":"Fukui","year":"1981","journal-title":"Acc. Chem. Res."},{"issue":"4","key":"D3CP04272C\/cit33\/1","doi-asserted-by":"publisher","first-page":"2154","DOI":"10.1063\/1.456010","volume":"90","author":"Gonzalez","year":"1989","journal-title":"J. Chem. Phys."},{"issue":"21","key":"D3CP04272C\/cit34\/1","doi-asserted-by":"publisher","first-page":"9918","DOI":"10.1063\/1.1724823","volume":"120","author":"Hratchian","year":"2004","journal-title":"J. Chem. Phys."},{"issue":"1","key":"D3CP04272C\/cit35\/1","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1021\/ct0499783","volume":"1","author":"Hratchian","year":"2005","journal-title":"J. Chem. Theory Comput."},{"issue":"6","key":"D3CP04272C\/cit36\/1","doi-asserted-by":"publisher","first-page":"707","DOI":"10.1007\/s00894-008-0431-8","volume":"15","author":"Toro-Labb\u00e9","year":"2009","journal-title":"J. Mol. Model."},{"issue":"5","key":"D3CP04272C\/cit37\/1","doi-asserted-by":"publisher","first-page":"467","DOI":"10.1007\/BF02708350","volume":"117","author":"Politzer","year":"2005","journal-title":"J. Chem. Sci."},{"issue":"46","key":"D3CP04272C\/cit38\/1","doi-asserted-by":"publisher","first-page":"11801","DOI":"10.1021\/jp805225e","volume":"112","author":"Echegaray","year":"2008","journal-title":"J. Phys. Chem. A"},{"issue":"24","key":"D3CP04272C\/cit39\/1","doi-asserted-by":"publisher","first-page":"244308","DOI":"10.1063\/1.3147702","volume":"130","author":"Vogt-Geisse","year":"2009","journal-title":"J. Chem. Phys."},{"issue":"30","key":"D3CP04272C\/cit40\/1","doi-asserted-by":"publisher","first-page":"9478","DOI":"10.1021\/jp062870u","volume":"110","author":"Rinc\u00f3n","year":"2006","journal-title":"J. Phys. Chem. A"},{"issue":"2","key":"D3CP04272C\/cit41\/1","doi-asserted-by":"publisher","first-page":"756","DOI":"10.1021\/jp0582080","volume":"110","author":"Politzer","year":"2006","journal-title":"J. Phys. Chem. A"},{"issue":"1","key":"D3CP04272C\/cit42\/1","doi-asserted-by":"publisher","first-page":"101","DOI":"10.1002\/qua.560470107","volume":"47","author":"Calais","year":"1993","journal-title":"Int. J. Quantum Chem."},{"issue":"5","key":"D3CP04272C\/cit43\/1","doi-asserted-by":"publisher","first-page":"1793","DOI":"10.1021\/cr990029p","volume":"103","author":"Geerlings","year":"2003","journal-title":"Chem. Rev."},{"issue":"2","key":"D3CP04272C\/cit44\/1","doi-asserted-by":"publisher","first-page":"358","DOI":"10.1021\/ct600164j","volume":"3","author":"Anderson","year":"2007","journal-title":"J. Chem. Theory Comput."},{"issue":"6","key":"D3CP04272C\/cit45\/1","doi-asserted-by":"publisher","first-page":"2978","DOI":"10.1063\/1.1590631","volume":"119","author":"Wu","year":"2003","journal-title":"J. Chem. Phys."},{"issue":"19","key":"D3CP04272C\/cit46\/1","doi-asserted-by":"publisher","first-page":"194107","DOI":"10.1063\/1.2196882","volume":"124","author":"Ayers","year":"2006","journal-title":"J. Chem. Phys."},{"issue":"6","key":"D3CP04272C\/cit47\/1","doi-asserted-by":"publisher","first-page":"1146","DOI":"10.1021\/jp0462207","volume":"109","author":"Bartolotti","year":"2005","journal-title":"J. Phys. Chem. A"},{"issue":"1","key":"D3CP04272C\/cit48\/1","doi-asserted-by":"publisher","first-page":"104","DOI":"10.1016\/S0031-8914(34)90011-2","volume":"1","author":"Koopmans","year":"1934","journal-title":"Physica"},{"issue":"28","key":"D3CP04272C\/cit49\/1","doi-asserted-by":"publisher","first-page":"6880","DOI":"10.1039\/C9OB00994A","volume":"17","author":"Sandeep","year":"2019","journal-title":"Org. Biomol. Chem."},{"issue":"2","key":"D3CP04272C\/cit50\/1","first-page":"405","volume":"1846","author":"Gupta","year":"2014","journal-title":"Biochim. Biophys. Acta"},{"key":"D3CP04272C\/cit51\/1","doi-asserted-by":"crossref","first-page":"e0132151","DOI":"10.1371\/journal.pone.0132151","volume":"28","author":"Kim","year":"2015","journal-title":"PLoS One"},{"issue":"17","key":"D3CP04272C\/cit52\/1","doi-asserted-by":"publisher","first-page":"10742","DOI":"10.1021\/acs.chemrev.1c00143","volume":"121","author":"Massarotti","year":"2021","journal-title":"Chem. Rev."},{"issue":"11","key":"D3CP04272C\/cit53\/1","doi-asserted-by":"publisher","first-page":"1989","DOI":"10.1039\/B300477E","volume":"1","author":"Lee","year":"2003","journal-title":"Org. Biomol. Chem."},{"issue":"5","key":"D3CP04272C\/cit54\/1","doi-asserted-by":"publisher","first-page":"776","DOI":"10.5012\/bkcs.2005.26.5.776","volume":"26","author":"Shuchismita Dey","year":"2005","journal-title":"Bull. Korean Chem. Soc."},{"issue":"1","key":"D3CP04272C\/cit55\/1","doi-asserted-by":"publisher","first-page":"191","DOI":"10.5012\/bkcs.2008.29.1.191","volume":"29","author":"Keshab Kumar","year":"2008","journal-title":"Bull. Korean Chem. Soc."},{"issue":"3","key":"D3CP04272C\/cit56\/1","doi-asserted-by":"publisher","first-page":"857","DOI":"10.5012\/bkcs.2011.32.3.857","volume":"32","author":"Keshab Kumar","year":"2011","journal-title":"Bull. Korean Chem. Soc."},{"issue":"25","key":"D3CP04272C\/cit57\/1","doi-asserted-by":"publisher","first-page":"8995","DOI":"10.1021\/jo0264269","volume":"67","author":"Oh","year":"2002","journal-title":"J. Org. Chem."},{"issue":"11","key":"D3CP04272C\/cit58\/1","doi-asserted-by":"publisher","first-page":"3874","DOI":"10.1021\/jo025637a","volume":"67","author":"Oh","year":"2002","journal-title":"J. Org. Chem."},{"issue":"10","key":"D3CP04272C\/cit59\/1","doi-asserted-by":"publisher","first-page":"3302","DOI":"10.1039\/C5CY02197A","volume":"6","author":"Dyson","year":"2016","journal-title":"Catal. Sci. Technol."},{"issue":"8","key":"D3CP04272C\/cit60\/1","doi-asserted-by":"publisher","first-page":"1135","DOI":"10.5012\/bkcs.2003.24.8.1135","volume":"24","author":"Adhikary","year":"2003","journal-title":"Bull. Korean Chem. Soc."},{"issue":"7","key":"D3CP04272C\/cit61\/1","doi-asserted-by":"publisher","first-page":"2260","DOI":"10.5012\/bkcs.2012.33.7.2260","volume":"33","author":"Keshab Kumar","year":"2012","journal-title":"Bull. Korean Chem. Soc."},{"issue":"3","key":"D3CP04272C\/cit62\/1","doi-asserted-by":"publisher","first-page":"1042","DOI":"10.5012\/bkcs.2012.33.3.1042","volume":"33","author":"Keshab Kumar","year":"2012","journal-title":"Bull. Korean Chem. Soc."},{"issue":"8","key":"D3CP04272C\/cit63\/1","doi-asserted-by":"publisher","first-page":"2769","DOI":"10.5012\/bkcs.2012.33.8.2769","volume":"33","author":"Hasi Rani","year":"2012","journal-title":"Bull. Korean Chem. Soc."},{"issue":"3","key":"D3CP04272C\/cit64\/1","doi-asserted-by":"publisher","first-page":"1089","DOI":"10.5012\/bkcs.2012.33.3.1089","volume":"33","author":"Hasi Rani","year":"2012","journal-title":"Bull. Korean Chem. Soc."},{"key":"D3CP04272C\/cit65\/1","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1016\/j.sbi.2021.07.004","volume":"72","author":"Vennelakanti","year":"2022","journal-title":"Curr. Opin. Struct. Biol."},{"issue":"18","key":"D3CP04272C\/cit66\/1","doi-asserted-by":"publisher","first-page":"1946","DOI":"10.2174\/156802612804910278","volume":"12","author":"Guha","year":"2012","journal-title":"Curr. Top. Med. Chem."},{"issue":"4","key":"D3CP04272C\/cit67\/1","doi-asserted-by":"publisher","first-page":"409","DOI":"10.1002\/anie.199104091","volume":"30","author":"Savin","year":"1991","journal-title":"Angew. Chem., Int. Ed. Engl."},{"issue":"16","key":"D3CP04272C\/cit68\/1","doi-asserted-by":"publisher","first-page":"2469","DOI":"10.1021\/jo00930a052","volume":"39","author":"Menger","year":"1974","journal-title":"J. Org. Chem."},{"issue":"18","key":"D3CP04272C\/cit69\/1","doi-asserted-by":"publisher","first-page":"3498","DOI":"10.1021\/jo00368a020","volume":"51","author":"Shawali","year":"1986","journal-title":"J. Org. Chem."},{"key":"D3CP04272C\/cit70\/1","doi-asserted-by":"crossref","first-page":"725","DOI":"10.1002\/(SICI)1099-1395(199710)10:10<725::AID-POC943>3.0.CO;2-X","volume":"10","author":"Koh","year":"1997","journal-title":"J. Phys. Org. Chem."},{"issue":"9","key":"D3CP04272C\/cit71\/1","doi-asserted-by":"publisher","first-page":"3150","DOI":"10.1021\/jo049845","volume":"69","author":"Oh","year":"2004","journal-title":"J. Org. Chem."},{"issue":"7","key":"D3CP04272C\/cit72\/1","doi-asserted-by":"publisher","first-page":"1240","DOI":"10.1039\/B500251F","volume":"3","author":"Oh","year":"2005","journal-title":"Org. Biomol. Chem."},{"issue":"9","key":"D3CP04272C\/cit73\/1","doi-asserted-by":"publisher","first-page":"604","DOI":"10.1002\/kin.20700","volume":"44","author":"Castro","year":"2012","journal-title":"Int. J. Chem. Kinet."},{"issue":"11","key":"D3CP04272C\/cit74\/1","doi-asserted-by":"publisher","first-page":"4027","DOI":"10.1021\/jo800306r","volume":"73","author":"Sung","year":"2008","journal-title":"J. Org. Chem."},{"issue":"2","key":"D3CP04272C\/cit75\/1","doi-asserted-by":"publisher","first-page":"475","DOI":"10.5012\/bkcs.2010.31.2.475","volume":"31","author":"Hanna","year":"2010","journal-title":"Bull. Korean Chem. Soc."},{"issue":"5","key":"D3CP04272C\/cit76\/1","doi-asserted-by":"publisher","first-page":"2087","DOI":"10.1007\/s11164-012-0740-5","volume":"39","author":"Liu","year":"2013","journal-title":"Res. Chem. Intermed."},{"issue":"22","key":"D3CP04272C\/cit77\/1","doi-asserted-by":"publisher","first-page":"7717","DOI":"10.1021\/jo101530f","volume":"75","author":"Eagon","year":"2010","journal-title":"J. Org. Chem."},{"key":"D3CP04272C\/cit78\/1","doi-asserted-by":"publisher","first-page":"348482","DOI":"10.1155\/2008\/348482","volume":"5","author":"Prasad","year":"1900","journal-title":"E-J. Chem."},{"issue":"1","key":"D3CP04272C\/cit79\/1","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1002\/1521-3765(20010105)7:1<169::AID-CHEM169>3.0.CO;2-E","volume":"7","author":"Pliego","year":"2001","journal-title":"Chem. \u2013 Eur. J."},{"key":"D3CP04272C\/cit80\/1","doi-asserted-by":"publisher","first-page":"211","DOI":"10.1016\/j.cattod.2012.04.026","volume":"203","author":"Mielby","year":"2013","journal-title":"Catal. Today"},{"issue":"2","key":"D3CP04272C\/cit81\/1","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1038\/nchem.1547","volume":"5","author":"Michlik","year":"2013","journal-title":"Nat. Chem."},{"issue":"14","key":"D3CP04272C\/cit82\/1","doi-asserted-by":"publisher","first-page":"5523","DOI":"10.1021\/j100377a021","volume":"94","author":"Gonzalez","year":"1990","journal-title":"J. Phys. Chem."},{"issue":"7","key":"D3CP04272C\/cit83\/1","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D3CP04272C\/cit84\/1","volume-title":"Ab Initio Molecular Orbital Theory","author":"Hehre","year":"1986","unstructured":"W. J.Hehre ,  L.Radom ,  P. V. R.Schleyer  and  J. A.Pople ,  Ab Initio Molecular Orbital Theory ,  Wiley ,  New York ,  1986"},{"key":"D3CP04272C\/cit85\/1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.21992","volume":"33","author":"Tian","year":"2012","journal-title":"J. Comput. Chem."},{"issue":"4","key":"D3CP04272C\/cit86\/1","doi-asserted-by":"publisher","first-page":"885","DOI":"10.1021\/acs.jpca.6b12240","volume":"121","author":"Kubelka","year":"2017","journal-title":"J. Phys. Chem. A"},{"issue":"11","key":"D3CP04272C\/cit87\/1","first-page":"53","volume":"67","author":"Hardcastle","year":"2013","journal-title":"J. Ark. Acad. Sci."},{"key":"D3CP04272C\/cit88\/1","first-page":"96","volume":"70","author":"Hardcastle","year":"2016","journal-title":"J. Ark. Acad. Sci."},{"issue":"2","key":"D3CP04272C\/cit89\/1","doi-asserted-by":"publisher","first-page":"165","DOI":"10.1021\/cr00002a004","volume":"91","author":"Hansch","year":"1991","journal-title":"Chem. Rev."},{"key":"D3CP04272C\/cit90\/1","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1002\/9780470171837.ch2","volume-title":"Progress in Physical Organic Chemistry","author":"Coetzee","year":"2007","unstructured":"J. F.Coetzee ,  Ionic Reactions in Acetonitrile ,  Progress in Physical Organic Chemistry ,  John Wiley & Sons, Ltd ,  2007 ,  pp. 45\u201392 10.1002\/9780470171837.ch2"},{"key":"D3CP04272C\/cit91\/1","doi-asserted-by":"publisher","first-page":"2099","DOI":"10.1039\/P29960002099","author":"Spillane","year":"1996","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"D3CP04272C\/cit92\/1","doi-asserted-by":"crossref","first-page":"2856","DOI":"10.1139\/v92-363","volume":"70","author":"Foroughifar","year":"1992","journal-title":"Can. J. Chem."},{"key":"D3CP04272C\/cit93\/1","author":"Ritchie","year":"1969","unstructured":"C. D.Ritchie ,  Solution\u2013Solvent Interactions , Marcel-Dakker, New York,  1969"},{"issue":"12","key":"D3CP04272C\/cit94\/1","doi-asserted-by":"publisher","first-page":"2856","DOI":"10.1139\/v92-363","volume":"70","author":"Foroughifar","year":"1992","journal-title":"Can. J. Chem."},{"key":"D3CP04272C\/cit95\/1","doi-asserted-by":"crossref","DOI":"10.1007\/978-94-009-5548-6","volume-title":"The Determination of Ionization Constants","author":"Albert","year":"1984","unstructured":"A.Albert  and  E. P.Serjeant ,  The Determination of Ionization Constants ,  Chapman and Hall ,  New York , 3rd edn,  1984"},{"key":"D3CP04272C\/cit96\/1","volume-title":"Handbook of Organic Chemistry","author":"Dean","year":"1987","unstructured":"J. A.Dean ,  Handbook of Organic Chemistry ,  McGraw-Hill ,  New York ,  1987"},{"key":"D3CP04272C\/cit97\/1","doi-asserted-by":"crossref","first-page":"3591","DOI":"10.1039\/jr9640003591","author":"Fischer","year":"1964","journal-title":"J. Chem. Soc."},{"issue":"26","key":"D3CP04272C\/cit98\/1","doi-asserted-by":"publisher","first-page":"9834","DOI":"10.1021\/jo9814905","volume":"63","author":"Koh","year":"1998","journal-title":"J. Org. Chem."},{"issue":"11","key":"D3CP04272C\/cit99\/1","doi-asserted-by":"publisher","first-page":"3957","DOI":"10.1021\/ja00531a051","volume":"102","author":"Dixon","year":"1980","journal-title":"J. Am. Chem. Soc."},{"issue":"21","key":"D3CP04272C\/cit100\/1","doi-asserted-by":"publisher","first-page":"6561","DOI":"10.1021\/ja00541a033","volume":"102","author":"Paddon-Row","year":"1980","journal-title":"J. Am. Chem. Soc."},{"issue":"6","key":"D3CP04272C\/cit101\/1","doi-asserted-by":"publisher","first-page":"1628","DOI":"10.1021\/ja00370a030","volume":"104","author":"Olah","year":"1982","journal-title":"J. Am. Chem. Soc."},{"issue":"7","key":"D3CP04272C\/cit102\/1","doi-asserted-by":"publisher","first-page":"1575","DOI":"10.1021\/ja00267a029","volume":"108","author":"Krishnamurthy","year":"1986","journal-title":"J. Am. Chem. Soc."},{"issue":"2","key":"D3CP04272C\/cit103\/1","doi-asserted-by":"publisher","first-page":"334","DOI":"10.1021\/ja01607a027","volume":"77","author":"Hammond","year":"1955","journal-title":"J. Am. Chem. Soc."},{"issue":"44","key":"D3CP04272C\/cit104\/1","doi-asserted-by":"publisher","first-page":"8847","DOI":"10.1021\/jp990576e","volume":"103","author":"Sol\u00e0","year":"1999","journal-title":"J. Phys. Chem. A"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2024\/CP\/D3CP04272C","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T05:05:07Z","timestamp":1782882307000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/26\/4\/3168-3183\/802545"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024]]},"references-count":104,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2024,1,24]]}},"URL":"https:\/\/doi.org\/10.1039\/d3cp04272c","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024]]}}}