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

Document Details

Document Type
Pub Defense Publication
Publication Date
Nov 10, 2017
Source ID
10.1021/acs.jpca.7b08227

Entities

People

  • Jeffrey D . Veals
  • Kari L. Copeland
  • Kimberley N. Poland
  • Spencer M. Yeager
  • Steven Davis
  • William P. Earwood

Organizations

  • Allen University
  • Army Research Office
  • Division of Chemistry
  • University of Mississippi