Premium
Effects of steric interactions on models of charge‐transfer complexes: A preliminary report
Author(s) -
Nichols David E.,
Weintraub Herschel J. R.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220720
Subject(s) - steric effects , anisole , enantiomer , chemistry , electronic effect , charge (physics) , computational chemistry , ring (chemistry) , quantum chemical , molecule , stereochemistry , organic chemistry , physics , quantum mechanics , catalysis
An attempt was made to study the steric effects in charge‐transfer complexes by selecting two enantiomers, (R) and (S) 2‐(2‐butyl)anisole, as models of electron donors. A phenyl ring was placed parallel and adjacent to one face of each of the enantiomers, and the conformational properties of the 2‐butyl groups were studied. Calculations of conformational energies were performed with CAMSEQ/M, using only the steric term; no electronic or quantum‐chemical properties were included. There was a clear difference between the conformational properties of the two enantiomers as studied in this chiral environment.