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Conformational preferences of X ONO 2 systems ( X = H, F, Cl, CH 3 ) from ab initio techniques
Author(s) -
Smith Brian J.,
Marsden Colin J.
Publication year - 1991
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.540120506
Subject(s) - conformational isomerism , planar , ab initio , basis set , total energy , computational chemistry , chemistry , ab initio quantum chemistry methods , variety (cybernetics) , gaussian orbital , energy (signal processing) , crystallography , molecular physics , physics , molecule , mathematics , density functional theory , computer science , quantum mechanics , organic chemistry , psychology , statistics , computer graphics (images) , displacement (psychology) , psychotherapist
Ab initio SCF and MP2 methods have been used to calculate the geometries and relative energies of both planar and nonplanar rotamers of several nitrates with a DZP basis set. The planar arrangement of atoms is found to be the lower energy configuration in all cases. The interconversion between rotamers is analyzed by partitioning the contributions to the total SCF energy in a variety of ways.