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Conformation analysis of small molecules with PCILO methods
Author(s) -
Bendl János,
Pretscn Ernö
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030417
Subject(s) - chemistry , ab initio , computational chemistry , delocalized electron , ether , ab initio quantum chemistry methods , gaussian orbital , molecule , organic chemistry
The conformational potential of n ‐butane, ethyl methyl ether, n ‐propanol, methyl propyl ether, and 1,2‐dimethoxyethane was calculated with different PCILO algorithms as well as with ab‐initio SCF – LCAO – MO computations. Compared with ab‐initio calculations, the conformational potentials obtained by PCILO methods on the same geometries are too flat. In particular, the barrier at 0˚ (synperiplanar conformation) is much too low at the second‐ and third‐order level. This is mainly a consequence of the second‐order delocalization corrections. Since the PCILO algorithms are not capable of reproducing conformational potentials obtained from ab‐initio calculations, only qualitative predictions are possible.