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Article: Photochemistry of butyrophenone and its α-substituted derivative: a theoretical examination of a new photochemical route to cyclopropane group formation

TitlePhotochemistry of butyrophenone and its α-substituted derivative: a theoretical examination of a new photochemical route to cyclopropane group formation
Authors
KeywordsAb initio calculation
Density functional theory
Cyclopropanation
Butyrophenone
Issue Date2003
PublisherWorld Scientific Publishing Co Pte Ltd. The Journal's web site is located at http://www.worldscinet.com/jtcc/jtcc.shtml
Citation
Journal of Theoretical and Computational Chemistry, 2003, v. 2 n. 1, p. 23-31 How to Cite?
AbstractThe potential energy surfaces of dissociations and isomerizations for butyrophenone and its α-substituted derivative in low-lying electronic states have been studied with use of the CASSCF and DFT methods. A three-surface (S1, T1 and T2) intersection was found in the present work and this plays an important role in the S1 → T1 process for butyrophenone and related aromatic carbonyl compounds. Examination of these results provides some new insights into the mechanistic photochemistry of aromatic ketones. The most probable mechanism leading to formation of a cyclopropane moiety was obtained on the basis of the calculated potential energy surfaces and their intersections. The selection of a suitable α-substituent was found to be a key step for cyclopropanation to occur by photoexcitation of butyrophenone derivatives.
Persistent Identifierhttp://hdl.handle.net/10722/70153
ISSN
2015 Impact Factor: 0.619
2015 SCImago Journal Rankings: 0.251
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorFang, WHen_HK
dc.contributor.authorPhillips, DLen_HK
dc.date.accessioned2010-09-06T06:20:12Z-
dc.date.available2010-09-06T06:20:12Z-
dc.date.issued2003en_HK
dc.identifier.citationJournal of Theoretical and Computational Chemistry, 2003, v. 2 n. 1, p. 23-31en_HK
dc.identifier.issn0219-6336-
dc.identifier.urihttp://hdl.handle.net/10722/70153-
dc.description.abstractThe potential energy surfaces of dissociations and isomerizations for butyrophenone and its α-substituted derivative in low-lying electronic states have been studied with use of the CASSCF and DFT methods. A three-surface (S1, T1 and T2) intersection was found in the present work and this plays an important role in the S1 → T1 process for butyrophenone and related aromatic carbonyl compounds. Examination of these results provides some new insights into the mechanistic photochemistry of aromatic ketones. The most probable mechanism leading to formation of a cyclopropane moiety was obtained on the basis of the calculated potential energy surfaces and their intersections. The selection of a suitable α-substituent was found to be a key step for cyclopropanation to occur by photoexcitation of butyrophenone derivatives.-
dc.languageengen_HK
dc.publisherWorld Scientific Publishing Co Pte Ltd. The Journal's web site is located at http://www.worldscinet.com/jtcc/jtcc.shtml-
dc.relation.ispartofJournal of Theoretical and Computational Chemistryen_HK
dc.rightsJournal of Theoretical and Computational Chemistry. Copyright © World Scientific Publishing Co Pte Ltd.-
dc.subjectAb initio calculation-
dc.subjectDensity functional theory-
dc.subjectCyclopropanation-
dc.subjectButyrophenone-
dc.titlePhotochemistry of butyrophenone and its α-substituted derivative: a theoretical examination of a new photochemical route to cyclopropane group formationen_HK
dc.typeArticleen_HK
dc.identifier.emailPhillips, DL: phillips@hku.hken_HK
dc.identifier.authorityPhillips, DL=rp00770en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1142/S0219633603000355-
dc.identifier.hkuros80993en_HK
dc.identifier.volume2-
dc.identifier.issue1-
dc.identifier.spage23-
dc.identifier.epage31-
dc.identifier.isiWOS:000220866800004-
dc.publisher.placeSingapore-

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