DSpace at KOASAS
College of Natural Sciences(자연과학대학)Dept. of Chemistry(화학과)CH-Journal Papers(저널논문)

Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states

Cited 12 time in webofscience Cited 11 time in scopus
  • Hit : 188
  • Download : 0
Export
DC FieldValueLanguage
dc.contributor.authorChoi, Heecholko
dc.contributor.authorPark, Young Choonko
dc.contributor.authorLee, Yoon Supko
dc.contributor.authorAn, Heesunko
dc.contributor.authorBaeck, Kyoung Kooko
dc.date.accessioned2019-04-15T15:11:43Z-
dc.date.available2019-04-15T15:11:43Z-
dc.date.created2013-09-12-
dc.date.issued2013-08-
dc.identifier.citationCHEMICAL PHYSICS LETTERS, v.580, pp.32 - 36-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/10203/254752-
dc.description.abstractThe extremely small (around 0.80 kcal/mol) barrier for the -SH rotation of thiophenol is studied by using MP2, CASSCF(12,11), and three DFT (B3LYP, HCTH, and omega B97X-D) methods with various basis sets. The 6-311++G(3df,3pd) turns out to be the proper minimal basis-set for reliable calculations. CCSD(T) and CASPT2//CASSCF calculations confirm that the planar conformation of the -SH is the minimum-energy structure of not only the ground So but also the first excited S-1 electronic states. The calculated torsional barrier of the S-1, 1.89 kcal/mol, is also quite small. (C) 2013 Elsevier B.V. All rights reserved.-
dc.languageEnglish-
dc.publisherELSEVIER SCIENCE BV-
dc.subjectMULTIREFERENCE PERTURBATION-THEORY-
dc.subjectINTERNAL-ROTATION-
dc.subjectDENSITY FUNCTIONALS-
dc.subjectPHOTODISSOCIATION-
dc.subjectTHERMOCHEMISTRY-
dc.subjectBENZENETHIOL-
dc.subjectDERIVATIVES-
dc.subjectDEPENDENCE-
dc.subjectCHARACTER-
dc.subjectRADICALS-
dc.titleTheoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states-
dc.typeArticle-
dc.identifier.wosid000323017800006-
dc.identifier.scopusid2-s2.0-84880919253-
dc.type.rimsART-
dc.citation.volume580-
dc.citation.beginningpage32-
dc.citation.endingpage36-
dc.citation.publicationnameCHEMICAL PHYSICS LETTERS-
dc.identifier.doi10.1016/j.cplett.2013.06.056-
dc.contributor.localauthorLee, Yoon Sup-
dc.contributor.nonIdAuthorChoi, Heechol-
dc.contributor.nonIdAuthorPark, Young Choon-
dc.contributor.nonIdAuthorAn, Heesun-
dc.contributor.nonIdAuthorBaeck, Kyoung Koo-
dc.type.journalArticleArticle-
dc.subject.keywordPlusMULTIREFERENCE PERTURBATION-THEORY-
dc.subject.keywordPlusINTERNAL-ROTATION-
dc.subject.keywordPlusDENSITY FUNCTIONALS-
dc.subject.keywordPlusPHOTODISSOCIATION-
dc.subject.keywordPlusTHERMOCHEMISTRY-
dc.subject.keywordPlusBENZENETHIOL-
dc.subject.keywordPlusDERIVATIVES-
dc.subject.keywordPlusDEPENDENCE-
dc.subject.keywordPlusCHARACTER-
dc.subject.keywordPlusRADICALS-
Appears in Collection
CH-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 12 items in WoS Click to see citing articles in records_button

Display Simple Item Record

qr_code

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.


rss_1.0 rss_2.0 atom_1.0