NBO analysis of polar and steric effect using the axial-equatorial equilibrium of cyclohexyl acetates as a probe

Computational and Theoretical Chemistry

Volumn 964, Issue 1-3, 2011, Pages 234-242

  Neuvonen, Kari ^a   Neuvonen, Helmi ^a   Koch, Andreas ^b   Kleinpeter, Erich ^b  

^a UNIVERSITY OF TURKU   (Finland)

^b UNIVERSITY OF POTSDAM   (Germany)

Author keywords

Ab initio MO computations; Conformational equilibria; Cyclohexyl esters; NBO analysis; Substituent effects

Indexed keywords

EID: 84855320063     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2010.12.033     Document Type: Article

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