{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,8,27]],"date-time":"2023-08-27T09:49:27Z","timestamp":1693129767128},"reference-count":67,"publisher":"American Chemical Society (ACS)","issue":"16","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2011,4,28]]},"DOI":"10.1021\/jp202241m","type":"journal-article","created":{"date-parts":[[2011,3,31]],"date-time":"2011-03-31T13:17:43Z","timestamp":1301577463000},"page":"4758-4767","source":"Crossref","is-referenced-by-count":7,"title":["Theoretical Studies of the In-Solution Isomeric Protonation of Non-Aromatic Six-Member Rings with Two Nitrogens"],"prefix":"10.1021","volume":"115","author":[{"given":"Peter I.","family":"Nagy","sequence":"first","affiliation":[{"name":"Center for Drug Design and Development, \u2021Department of Medicinal & Biological Chemistry, and \u00a7Department of Pharmacology, The University of Toledo, Toledo, Ohio 43606-3390, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"suffix":"Jr.","given":"William S.","family":"Messer","sequence":"additional","affiliation":[{"name":"Center for Drug Design and Development, \u2021Department of Medicinal & Biological Chemistry, and \u00a7Department of Pharmacology, The University of Toledo, Toledo, Ohio 43606-3390, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2011,3,31]]},"reference":[{"key":"ref1\/cit1","first-page":"1","volume-title":"Advances in Heterocyclic Chemistry","volume":"81","author":"Rauhut G.","year":"2001"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"11338","DOI":"10.1021\/jp021317j","volume":"106","author":"Shukla M. K.","year":"2002","journal-title":"J. Phys. Chem. A"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"14515","DOI":"10.1021\/jp062249u","volume":"110","author":"Kabelac M.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1016\/j.cplett.2006.08.037","volume":"429","author":"Shukla M. K.","year":"2006","journal-title":"Chem. Phys. Lett."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"22588","DOI":"10.1021\/jp053076w","volume":"109","author":"Nagy P. I.","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"3811","DOI":"10.1002\/ejoc.200800294","author":"Wei Y.","year":"2008","journal-title":"Eur. J. Org. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"5823","DOI":"10.1021\/jp9102096","volume":"114","author":"Abdalla S.","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"6834","DOI":"10.1021\/jp0006227","volume":"104","author":"Nagy P. I.","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"2838","DOI":"10.1039\/B314924B","volume":"6","author":"Nagy P. I.","year":"2004","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"25026","DOI":"10.1021\/jp064639m","volume":"110","author":"Nagy P. I.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"10173","DOI":"10.1039\/c003999c","volume":"12","author":"Alagona G.","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"349","DOI":"10.1021\/jp9082085","volume":"114","author":"Nagy P. I.","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"16436","DOI":"10.1021\/jp103313s","volume":"114","author":"Nagy P. I.","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"977","DOI":"10.1086\/512369","volume":"44","author":"Nelson J. M.","year":"2007","journal-title":"J. Clin. Infect. Dis."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"3310","DOI":"10.1248\/cpb.28.3310","volume":"28","author":"Okada J.","year":"1980","journal-title":"Chem. Pharm. Bull."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"777","DOI":"10.1139\/v71-129","volume":"49","author":"Booth H.","year":"1971","journal-title":"Can. J. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"673","DOI":"10.1039\/c39720000673","author":"Jones R. A. Y.","year":"1972","journal-title":"J. Chem. Soc. Chem. Commun."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1039\/P29730000325","author":"Cook M. J.","year":"1973","journal-title":"J. Chem. Soc. Perkin II"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"4004","DOI":"10.1021\/ja00481a004","volume":"100","author":"Nelsen S. F.","year":"1978","journal-title":"J. A. Chem. Soc."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"7438","DOI":"10.1021\/ja00545a006","volume":"102","author":"Schweig A.","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"7045","DOI":"10.1021\/ja00414a002","volume":"103","author":"Nelsen S. F.","year":"1981","journal-title":"J. Am. Chem. Soc."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"6303","DOI":"10.1021\/ja00227a004","volume":"110","author":"Nelsen S. F.","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1002\/jcc.540100210","volume":"10","author":"Pinchas A.","year":"1989","journal-title":"J. Comput. Chem."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"11297","DOI":"10.1021\/jp960920x","volume":"100","author":"Ma B.","year":"1996","journal-title":"J. Phys. Chem."},{"key":"ref25\/ref25_1","unstructured":"ACD\/Laboratories. Advanced Chemistry Development Software, V11.02; 1994\u22122010."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1039\/P29860000515","author":"Moriyasu M.","year":"1986","journal-title":"J. Chem. Soc., Perkin Trans. II"},{"key":"ref27\/cit27","volume-title":"Gaussian 03","author":"Frisch M. J.","year":"2004"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref30\/cit30","volume-title":"Ab Initio Molecular Orbital Theory","author":"Hehre W. J.","year":"1986"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","author":"Dunning T. H.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","author":"Kendall R. A.","year":"1992","journal-title":"J. Chem. Phys."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/S1574-1400(07)03011-3","volume":"3","author":"Peterson K. A.","year":"2007","journal-title":"Ann. Rep. Comput. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"8822","DOI":"10.1103\/PhysRevB.33.8822","volume":"33","author":"Perdew J. P.","year":"1986","journal-title":"Phys. Rev. B"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"479","DOI":"10.1016\/S0009-2614(89)87395-6","volume":"157","author":"Raghavachari K.","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"150","DOI":"10.1007\/s002140050248","volume":"97","author":"Halkier A.","year":"1997","journal-title":"Theor. Chem. Acc."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"8718","DOI":"10.1063\/1.473932","volume":"106","author":"Wilson A.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"9639","DOI":"10.1063\/1.473863","volume":"106","author":"Helgaker T.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39","volume-title":"Statistical Mechanics","author":"McQuarrie D. A.","year":"2000"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/0301-0104(81)85090-2","volume":"55","author":"Miertus S.","year":"1981","journal-title":"Chem. Phys."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"2027","DOI":"10.1021\/cr00031a013","volume":"94","author":"Tomasi J.","year":"1994","journal-title":"Chem. Rev."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"3032","DOI":"10.1063\/1.474659","volume":"107","author":"Canc\u00e8s E.","year":"1997","journal-title":"J. Chem. Phys."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1063\/1.476558","volume":"109","author":"Canc\u00e8s E.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"260","DOI":"10.1063\/1.476559","volume":"109","author":"Canc\u00e8s E.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi J.","year":"2005","journal-title":"Chem. Rev."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1021\/j100785a001","volume":"68","author":"Bondi A.","year":"1964","journal-title":"J. Phys. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"1249","DOI":"10.1021\/ct6002252","volume":"3","author":"Nagy P. I.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"1407","DOI":"10.1021\/ja00344a001","volume":"105","author":"Jorgensen W. L.","year":"1983","journal-title":"J. Am. Chem. Soc."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"1489","DOI":"10.1021\/ja00292a007","volume":"107","author":"Jorgensen W. L.","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"2174","DOI":"10.1021\/j100401a037","volume":"90","author":"Jorgensen W. L.","year":"1986","journal-title":"J. Phys. Chem."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1683","DOI":"10.1021\/j100367a084","volume":"94","author":"Jorgensen W. L.","year":"1990","journal-title":"J. Phys. Chem."},{"key":"ref52\/cit52","volume-title":"BOSS, Version 4.7; Biochemical and Organic Simulation System User\u2019s Manual","author":"Jorgensen W. L.","year":"2006"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen W. L.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"118","author":"Jorgensen W. L.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"4827","DOI":"10.1021\/ja984106u","volume":"121","author":"Rizzo R. C.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1002\/jcc.540110311","volume":"11","author":"Breneman C. M.","year":"1990","journal-title":"J. Comput. Chem."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1002\/andp.19213690304","volume":"369","author":"Ewald P. P.","year":"1921","journal-title":"Ann. Phys."},{"key":"ref58\/cit58","volume-title":"Computer Simulations of Liquids","author":"Allen M. P.","year":"1987"},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"2085","DOI":"10.1021\/jp075603c","volume":"112","author":"Nagy P. I.","year":"2008","journal-title":"J. Phys. Chem. B"},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1016\/j.theochem.2008.10.026","volume":"895","author":"Nagy P. I.","year":"2009","journal-title":"THEOCHEM"},{"key":"ref61\/cit61","volume-title":"CRC Handbook of Chemistry and Physics","author":"Lide D. R.","year":"2007","edition":"88"},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"7625","DOI":"10.1021\/jp000944a","volume":"104","author":"Wiberg K. B.","year":"2000","journal-title":"J. Phys. Chem. A"},{"key":"ref63\/cit63a","first-page":"865","volume":"18","author":"Sadova N. I.","year":"1977","journal-title":"Zh. Strukt. Khim."},{"key":"ref63\/cit63a1","doi-asserted-by":"crossref","unstructured":"Russ. J. Struct. Chem. (Engl. Transl.) 1977, 18, 688\u2013694.","DOI":"10.1007\/BF00746108"},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1016\/0009-2614(76)85282-7","volume":"41","author":"Sharma S. D.","year":"1976","journal-title":"Chem. Phys. Lett."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"6270","DOI":"10.1039\/c0cp02898c","volume":"13","author":"Monti S.","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref66\/cit66","unstructured":"Atkins, P. W.Physical Chemistry,thirded.W. H. Freeman and Company:New York, 1986, pp235\u2212244."}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp202241m","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,16]],"date-time":"2023-04-16T09:28:55Z","timestamp":1681637335000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp202241m"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,3,31]]},"references-count":67,"journal-issue":{"issue":"16","published-print":{"date-parts":[[2011,4,28]]}},"alternative-id":["10.1021\/jp202241m"],"URL":"https:\/\/doi.org\/10.1021\/jp202241m","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,3,31]]}}}