{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,5]],"date-time":"2025-11-05T11:03:47Z","timestamp":1762340627533},"reference-count":66,"publisher":"American Chemical Society (ACS)","issue":"13","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2013,4,4]]},"DOI":"10.1021\/jp310596c","type":"journal-article","created":{"date-parts":[[2013,3,12]],"date-time":"2013-03-12T21:20:59Z","timestamp":1363123259000},"page":"2812-2826","source":"Crossref","is-referenced-by-count":23,"title":["Are the Intramolecular O\u2013H\u00b7\u00b7\u00b7F and O\u2013H\u00b7\u00b7\u00b7Cl Hydrogen Bonds Maintained in Solution? A Theoretical Study"],"prefix":"10.1021","volume":"117","author":[{"given":"Peter I.","family":"Nagy","sequence":"first","affiliation":[{"name":"Center for Drug Design and Development, The University of Toledo, Toledo, Ohio 43606-3390, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2013,3,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"8257","DOI":"10.1021\/jp073358r","volume":"111","author":"Riley K. E.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"66","DOI":"10.1021\/ct900376r","volume":"6","author":"Riley K. E.","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"665","DOI":"10.1002\/jcc.21354","volume":"31","author":"Schlund S.","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref4\/cit4","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":"ref5\/cit5","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":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"5425","DOI":"10.1021\/jp300588q","volume":"116","author":"Nagy P. I.","year":"2012","journal-title":"J. Phys. Chem. B"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"3892","DOI":"10.1021\/ja00088a027","volume":"116","author":"Cramer C. J.","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"783","DOI":"10.1002\/poc.670","volume":"16","author":"Raczy\u0144ska E. D.","year":"2003","journal-title":"J. Phys. Org. Chem."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"7726","DOI":"10.1021\/jp304164g","volume":"116","author":"Nagy P. I.","year":"2012","journal-title":"J. Phys. Chem. A"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"1659","DOI":"10.1080\/00268970210123315","volume":"100","author":"Silvi B.","year":"2002","journal-title":"Mol. Phys."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1016\/S0022-2860(98)00350-0","volume":"448","author":"Simperler A.","year":"1998","journal-title":"J. Mol. Struct."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"6909","DOI":"10.1021\/ja00200a003","volume":"111","author":"Huang J.","year":"1989","journal-title":"J. Am. Chem. Soc."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"5299","DOI":"10.1063\/1.1672779","volume":"52","author":"Azrak R. G.","year":"1970","journal-title":"J. Chem. Phys."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1245","DOI":"10.1063\/1.1732721","volume":"36","author":"Schwendeman R. H.","year":"1962","journal-title":"J. Chem. Phys."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"9244","DOI":"10.1063\/1.1367373","volume":"114","author":"Dunning T. H.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","volume":"27","author":"Grimme S.","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1016\/j.molstruc.2009.12.013","volume":"966","author":"Pasinszki T.","year":"2010","journal-title":"J. Mol. Struct."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1016\/j.comptc.2011.02.034","volume":"966","author":"Nagy P. I.","year":"2011","journal-title":"Comput. Theor. Chem."},{"key":"ref19\/cit19","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":"ref20\/cit20","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":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1039\/B313660B","volume":"100","author":"Hobza P.","year":"2004","journal-title":"Annu. Rep. Prog. Chem., Sect. C"},{"key":"ref22\/cit22","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":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"2027","DOI":"10.1021\/cr00031a013","volume":"94","author":"Tomasi J.","year":"1994","journal-title":"Chem. Rev."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi J.","year":"2005","journal-title":"Chem. Rev."},{"key":"ref25\/cit25","volume-title":"Gaussian 09","author":"Frisch M. J.","year":"2010","edition":"01"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1021\/j100785a001","volume":"68","author":"Bondi A.","year":"1964","journal-title":"J. Phys. Chem."},{"key":"ref27\/cit27","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":"ref28\/cit28","volume-title":"Statistical Mechanics","author":"McQuarrie D. A.","year":"2000"},{"key":"ref29\/cit29","volume-title":"BOSS, Version 4.8; Biochemical and Organic Simulation System User\u2019s Manual","author":"Jorgensen W. L.","year":"2007"},{"key":"ref30\/cit30","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":"ref31\/cit31","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":"ref32\/cit32","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":"ref33\/cit33","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":"ref34\/cit34","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":"ref35\/cit35","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":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"7535","DOI":"10.1021\/ja00045a029","volume":"114","author":"Duffy E. M.","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"ref37\/cit37","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":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1420","DOI":"10.1063\/1.1740409","volume":"22","author":"Zwanzig R. W.","year":"1954","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"3050","DOI":"10.1063\/1.449208","volume":"83","author":"Jorgensen W. L.","year":"1985","journal-title":"J. Chem. Phys."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"9634","DOI":"10.1021\/jp204018s","volume":"115","author":"Nagy P. I.","year":"2011","journal-title":"J. Phys. Chem. B"},{"key":"ref41\/cit41","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":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"17956","DOI":"10.1021\/j100051a021","volume":"99","author":"Essex J.","year":"1995","journal-title":"J. Phys. Chem."},{"key":"ref43\/cit43","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":"ref44\/cit44","volume-title":"Computer Simulations of Liquids","author":"Allen M. P.","year":"1987"},{"key":"ref45\/cit45","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":"ref46\/cit46","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":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"651","DOI":"10.1063\/1.1676133","volume":"55","author":"Penn R. E.","year":"1971","journal-title":"J. Chem. Phys."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"5652","DOI":"10.1063\/1.1672840","volume":"52","author":"Buckton K. S.","year":"1970","journal-title":"J. Chem. Phys."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"9620","DOI":"10.1021\/ja00074a030","volume":"115","author":"Cornell W. D.","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"ref50\/cit50","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":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1599","DOI":"10.1016\/j.saa.2011.02.010","volume":"78","author":"De Oliveira P. R.","year":"2011","journal-title":"Spectrochim. Acta Part A"},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"471","DOI":"10.1016\/0022-2860(70)90029-3","volume":"6","author":"Pachler K. G. R.","year":"1970","journal-title":"J. Mol. Struct."},{"key":"ref53\/cit53","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":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1039\/C1CP22604E","volume":"14","author":"Nagy P. I.","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref55\/cit55","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":"ref56\/cit56","volume-title":"Ab Initio Molecular Orbital Theory","author":"Hehre W. J.","year":"1986"},{"key":"ref57\/cit57","first-page":"104505\u20131","volume":"135","author":"Cappelli C.","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"1553","DOI":"10.1021\/j100655a011","volume":"76","author":"Carlson G. L.","year":"1972","journal-title":"J. Phys. Chem."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"939","DOI":"10.1002\/jcc.10178","volume":"24","author":"Yamabe S.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"2750","DOI":"10.1021\/jp031243r","volume":"108","author":"Yamabe S.","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"1974","DOI":"10.1021\/jp040451w","volume":"109","author":"Tsuchida N.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"1316","DOI":"10.1021\/ja00447a007","volume":"99","author":"Umeyama H.","year":"1977","journal-title":"J. Am. Chem. Soc."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1039\/b417200k","volume":"102","author":"Grabowski S. J.","year":"2006","journal-title":"Annu. Rep. Prog. Chem. Sect. C"},{"key":"ref64\/cit64","volume-title":"CRC Handbook of Chemistry and Physics","author":"Lide D. R.","year":"2009","edition":"90"},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1016\/j.molstruc.2010.07.012","volume":"982","author":"Lu B.-M.","year":"2010","journal-title":"J. Mol. Struct."},{"key":"ref66\/cit66","unstructured":"Cramer, C. J.Essentials of Computational Chemistry;Wiley:New York, 2002; pp78\u201380."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp310596c","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,5,7]],"date-time":"2024-05-07T09:49:30Z","timestamp":1715075370000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp310596c"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,3,25]]},"references-count":66,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2013,4,4]]}},"alternative-id":["10.1021\/jp310596c"],"URL":"https:\/\/doi.org\/10.1021\/jp310596c","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,3,25]]}}}