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Molecular mechanics study of conformational trends in simple alcohols and ethers. II. Intramolecular hydrogen bonding
Author(s) -
Vázquez Saulo A.,
Ríos Miguel A.,
Carballeira LuíS
Publication year - 1992
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.540130709
Subject(s) - intramolecular force , hydrogen bond , chemistry , ab initio , computational chemistry , ethylene glycol , force field (fiction) , molecular mechanics , molecule , molecular dynamics , organic chemistry , physics , quantum mechanics
In this article we present an extension of our modified MM2(80) force field MM2MOD in which a potential function for hydrogen bonding in alcohols and ethers is included. The results of applying MM2(85), MM2(87), and MM2MOD on ethylene glycol, 2‐methoxyethanol and 1,3‐propanediol are reported and compared with available experimental data and ab initio results. It is concluded that hydrogen bonding plays an important role in determining the molecular conformations of these systems. © 1992 by John Wiley & Sons, Inc.