Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N2 with photoexcited O2.

Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N2 with photoexcited O2. Research Abstract Details 

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Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N2 with photoexcited O2. Abstract Text:

Huancong Shi,David C Roettger,Allan L L East,

Pericyclic reaction theory arose from ideas presented in 1965, based on orbital-energy correlation diagrams (Woodward and Hoffmann) and state-energy correlation diagrams (Longuet-Higgins and Abrahamson). Here we have used ab initio complete-active-space self-consistent field (CASSCF) calculations to generate such diagrams. First we present diagrams for the classic case of cyclobutene ring opening, to demonstrate agreement between the CASSCF results and the classic diagrams of both Woodward/Hoffmann and Longuet-Higgins/Abrahamson. Then we present diagrams for the more difficult cases of N(2) + photoexcited O(2), to produce either 2 NO or NNO + O. These N(2) + O(2) cases feature significant electron reorganization, for which elementary pencil-and-paper diagrams are less accurate. Finally, the benefits and limitations of such diagrams for predicting photochemistry are briefly discussed.

Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N2 with photoexcited O2. Publishing Authors By Initials

H Shi,DC Roettger,AL East,

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Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N2 with photoexcited O2. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Journal of computational chemistry

VOLUME: 29

Page Numbers: 883-91

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ISSN: 1096-987X

DAY: 30

MONTH: Apr

YEAR: 2008

Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N2 with photoexcited O2. Information

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LANGUAGE: eng

NlmUniqueID: 9878362

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Grant and Affiliation Information for Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N2 with photoexcited O2.

AFFILIATION: Department of Chemistry and Biochemistry, University of Regina, Regina, Saskatchewan S4S 0A2, Canada.

Country: United States

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MEDLINETA: J Comput Chem

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