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MRMP2, CCSD(T), and DFT Calculations of the Isomerization Barriers for the Disrotatory and Conrotatory Isomerizations of 3-Aza-3-ium-dihydrobenzvalene, 3,4-Diaza-3-ium-dihydrobenzvalene, and 3,4-Diaza-diium-dihydrobenzvalene.
Veals, Jeffrey D; Poland, Kimberley N; Earwood, William P; Yeager, Spencer M; Copeland, Kari L; Davis, Steven R.
Affiliation
  • Veals JD; Department of Chemistry and Biochemistry, University of Mississippi , University, Mississippi, United States.
  • Poland KN; Department of Chemistry and Biochemistry, University of Mississippi , University, Mississippi, United States.
  • Earwood WP; Department of Chemistry and Biochemistry, University of Mississippi , University, Mississippi, United States.
  • Yeager SM; Department of Chemistry and Biochemistry, University of Mississippi , University, Mississippi, United States.
  • Copeland KL; Division of Mathematics and Sciences, Allen University , Columbia, South Carolina, United States.
  • Davis SR; Department of Chemistry and Biochemistry, University of Mississippi , University, Mississippi, United States.
J Phys Chem A ; 121(46): 8899-8911, 2017 Nov 22.
Article in En | MEDLINE | ID: mdl-29088545
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Phys Chem A Journal subject: QUIMICA Year: 2017 Document type: Article Affiliation country: United States Country of publication: United States
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Phys Chem A Journal subject: QUIMICA Year: 2017 Document type: Article Affiliation country: United States Country of publication: United States