Theoretical studies on the role of π-electron delocalization in determining the conformation of N-benzylideneaniline with three types of LMO basis sets

Journal of Computational Chemistry

Volumn 27, Issue 7, 2006, Pages 809-824

  Bao, Peng ^a   Yu, Zhong Heng ^a  

^a INSTITUTE OF CHEMISTRY   (China)

Author keywords

Conformation of N benzylideneaniline; LFMO basis set; Morokuma's energy partition; NBO; Vertical resonance energy

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL GEOMETRY; COMPUTATIONAL METHODS; MOLECULAR DYNAMICS; RESONANCE; STABILIZATION;

CONFORMATION OF N-BENZYLIDENEANILINE; LFMO BASIS SET; MOROKUMA'S ENERGY PARTITION; NBO; VERTICAL RESONANCE ENERGY;

ELECTRONS;

EID: 33646238924     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20390     Document Type: Article

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