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Theoretical investigations on 1,2‐ethanediol: The problem of intramolecular hydrogen bonds
Author(s) -
Reiling Stephan,
Brickmann Jürgen,
Schlenkrich Michael,
Bopp Philippe A.
Publication year - 1996
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/(sici)1096-987x(19960130)17:2<133::aid-jcc1>3.0.co;2-x
Subject(s) - conformational isomerism , intramolecular force , basis set , electronic correlation , ab initio , chemistry , perturbation theory (quantum mechanics) , computational chemistry , hydrogen bond , basis (linear algebra) , ab initio quantum chemistry methods , superposition principle , molecule , density functional theory , physics , quantum mechanics , mathematics , stereochemistry , geometry , organic chemistry
The conformational space of 1,2‐ethanediol is studied on the basis of ab initio and semiempirical calculations. All possible conformers are treated. The relative energies of the conformers are systematically studied using various basis sets up to 6–311 + G(3 df , 3 pd ) in order to perform calculations as accurate as possible within a reasonable amount of computer time. Electron correlation is included using Møller‐Plesset perturbation theory. We propose two methods to evaluate the basis set superposition error associated with the intramolecular hydrogen bond appearing in some of the conformers. The results of semiempirical calculations are compared with these ab initio calculations. © 1996 by John Wiley & Sons, Inc.