{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T12:28:57Z","timestamp":1790512137276,"version":"4.1.0"},"reference-count":45,"publisher":"American Chemical Society (ACS)","issue":"9","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2009,3,5]]},"DOI":"10.1021\/jp809290j","type":"journal-article","created":{"date-parts":[[2009,2,26]],"date-time":"2009-02-26T07:01:50Z","timestamp":1235631710000},"page":"1858-1863","source":"Crossref","is-referenced-by-count":18,"title":["Theoretical Study of the Neutral Hydrolysis of Hydrogen Isocyanate in Aqueous Solution via Assisted-Concerted Mechanisms"],"prefix":"10.1021","volume":"113","author":[{"given":"S. Tolosa","family":"Arroyo","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edsica. Universidad de Extremadura. 06071 Badajoz. Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A. Hidalgo","family":"Garcia","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edsica. Universidad de Extremadura. 06071 Badajoz. Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"J. A. Sans\u00f3n","family":"Mart\u00edn","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edsica. Universidad de Extremadura. 06071 Badajoz. Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2009,2,11]]},"reference":[{"key":"ref1\/cit1","volume-title":"The Chemistry and Technology of Isocyanates","author":"Ulrich H.","year":"1996"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"664","DOI":"10.1039\/p29810000664","volume":"2","author":"Moodie R. B.","year":"1981","journal-title":"J. Chem. Soc., Perkin Trans."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"845","DOI":"10.1021\/j100849a013","volume":"72","author":"Oberth A. E.","year":"1968","journal-title":"J. Phys. Chem."},{"key":"ref4\/cit4","first-page":"889","volume":"20","author":"Lillford P. J.","year":"1968","journal-title":"J. Chem. Soc."},{"key":"ref5\/cit5","first-page":"897","volume":"20","author":"Lillford P. J.","year":"1968","journal-title":"J. Chem. Soc."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"901","DOI":"10.1039\/p29810000901","volume":"2","author":"Satchell R. S.","year":"1981","journal-title":"J. Chem. Soc., Perkin Trans."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"1381","DOI":"10.1039\/p29830001381","volume":"2","author":"Poon N. L.","year":"1983","journal-title":"J. Chem. Soc., Perkin Trans."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1039\/cs9750400231","volume":"4","author":"Satchell D. P. N.","year":"1975","journal-title":"J. Chem. Soc. Rev."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"2300","DOI":"10.1039\/p29720002300","volume":"2","author":"Lammiman S. A.","year":"1972","journal-title":"J. Chem. Soc., Perkin Trans."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"877","DOI":"10.1039\/p29740000877","volume":"2","author":"Lammiman S. A.","year":"1974","journal-title":"J. Chem. Soc., Perkin Trans."},{"key":"ref11\/cit11","first-page":"1083","volume":"182","author":"Poon N. L.","year":"1983","journal-title":"J. Chem. Res."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"2253","DOI":"10.1021\/jo01270a019","volume":"33","author":"Mader P. M.","year":"1968","journal-title":"J. Org. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"737","DOI":"10.1039\/p29850000737","volume":"2","author":"Castro E. A.","year":"1985","journal-title":"J. Chem. Soc., Perkin Trans."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"6867","DOI":"10.1021\/jo980639+","volume":"63","author":"Raspoet G.","year":"1998","journal-title":"J. Org. Chem."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"599","DOI":"10.1039\/p29940000599","volume":"2","author":"Schwetlick K.","year":"1994","journal-title":"J. Chem. Soc., Perkin Trans."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"3781","DOI":"10.1021\/jo00370a007","volume":"51","author":"D\u2019Silva T. D. J.","year":"1986","journal-title":"J. Org. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1935","DOI":"10.1039\/P29900001935","volume":"2","author":"Hegarty A. F.","year":"1990","journal-title":"J. Chem. Soc., Perkin Trans."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1021\/ja00339a008","volume":"105","author":"Willians I. H.","year":"1983","journal-title":"J. Am. Chem. Soc."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1002\/jcc.540060202","volume":"2","author":"Lee I.","year":"1985","journal-title":"J. Comput. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"6867","DOI":"10.1021\/jo980639+","volume":"63","author":"G.Raspoet G.","year":"1998","journal-title":"J. Org. Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"6878","DOI":"10.1021\/jo9806411","volume":"63","author":"G.Raspoet G.","year":"1998","journal-title":"J. Org. Chem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"4776","DOI":"10.1021\/ja00013a010","volume":"113","author":"Wong M. W.","year":"1991","journal-title":"J. Am. Chem. Soc."},{"key":"ref23\/cit23","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":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"10824","DOI":"10.1021\/jp075210d","volume":"111","author":"Ivanova E. V.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1021\/jp065797g","volume":"111","author":"Tolosa S.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"13515","DOI":"10.1021\/jp0757661","volume":"111","author":"Tolosa S.","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/j.chemphys.2008.07.023","volume":"353","author":"Tolosa S.","year":"2008","journal-title":"Chem. Phys."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1063\/1.1674902","volume":"54","author":"Ditchfield R.","year":"1971","journal-title":"J. Chem. Phys."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"2257","DOI":"10.1063\/1.1677527","volume":"56","author":"Hehre W. J.","year":"1972","journal-title":"J. Chem. Phys."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"Boys S. F.","year":"1970","journal-title":"Mol. Phys."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1016\/S0009-2614(02)00523-7","volume":"357","author":"Tolosa S.","year":"2002","journal-title":"Chem. Phys. Lett."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1002\/qua.560100211","volume":"10","author":"Kitaura K.","year":"1976","journal-title":"Int. J. Quantum Chem."},{"key":"ref33\/cit33","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":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"1657","DOI":"10.1021\/ja00214a001","volume":"110","author":"Jorgensen W. L.","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","volume":"46","author":"Moller C.","year":"1934","journal-title":"Phys. Rev."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"2184","DOI":"10.1021\/j100343a002","volume":"93","author":"Carter E. A.","year":"1989","journal-title":"J. Phys. Chem."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"8682","DOI":"10.1063\/1.459255","volume":"93","author":"King G.","year":"1990","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"3248","DOI":"10.1063\/1.454929","volume":"89","author":"Kuharski R. A.","year":"1988","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"7050","DOI":"10.1021\/j100357a005","volume":"93","author":"Tachiya M.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref40\/cit40","volume-title":"AMBER 8","author":"Case D. A.","year":"2004"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1002\/andp.19213690304","volume":"64","author":"Ewald P.","year":"1921","journal-title":"Ann. Phys."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"237","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"Ryckaert P.","year":"1977","journal-title":"J. Comp. Phys."},{"key":"ref43\/cit43","volume-title":"GAUSSIAN-92 Revision D.3","author":"Frisch M. J.","year":"1992"},{"key":"ref44\/cit44","volume-title":"GAMESS Program QG01; National Resource for Computations in Chemistry Software Catalog","author":"Dupuis M.","year":"1980"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"3236","DOI":"10.1021\/ja01868a097","volume":"62","author":"Eyster E. H.","year":"1940","journal-title":"J. Am. Chem. Soc."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp809290j","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,4]],"date-time":"2023-04-04T19:51:47Z","timestamp":1680637907000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp809290j"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,2,11]]},"references-count":45,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2009,3,5]]}},"alternative-id":["10.1021\/jp809290j"],"URL":"https:\/\/doi.org\/10.1021\/jp809290j","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,2,11]]}}}