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Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force field
Author(s) -
Price Melissa L. P.,
Ostrovsky Dennis,
Jorgensen William L.
Publication year - 2001
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.1092
Subject(s) - chemistry , opls , nitro , force field (fiction) , ab initio , molecule , computational chemistry , enthalpy of vaporization , gas phase , standard enthalpy of formation , vaporization , thermodynamics , phase (matter) , liquid phase , organic chemistry , hydrogen bond , enthalpy , artificial intelligence , computer science , alkyl , physics
Nonbonded and torsional parameters for carboxylate esters, nitriles, and nitro compounds have been developed for the OPLS‐AA force field. In addition, torsional parameters for alkanes have been updated. These parameters were fit to reproduce ab initio gas‐phase structures and conformational energetics, experimental condensed‐phase structural and thermodynamic properties, and experimental free energies of hydration. The computed densities, heats of vaporization, and heat capacities for fifteen liquids are in excellent agreement with experimental values. The new parameters permit accurate molecular modeling of compounds containing a wider variety of functional groups, which are common in organic molecules and drugs. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1340–1352, 2001