A Revised Empirical Potential for Conformational Intermolecular, and Solvation Studies |
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Acta Crystallogr agreement with experiment amides asymmetric unit bond angles bond lengths Calc carboxylic acids Chem cis conformation Comparison of Experimental configurations crystal structures degrees of freedom dihedral angle dimethoxyethane distance double bond double bond character energy difference energy minimization energy surface EPEN calculation EPEN model EPEN parameters Experimental and Calculated experimental data experimental values Expt Figure fragments functional groups Geometry taken H. A. Scheraga heavy atoms hydrogen bond intramolecular kcal/mol lattice constants lattice energy lone pair lowest energy methyl group methyl rotational barrier molecular nonbonded parameters nucleus number of degrees O-H bond obtained oxygen parame parameterization and testing Phys plane positions propionic acid pseudo-T R. A. Nemenoff relative energies rotational barrier height saturated set of parameters Snir special 1-4 function stable conformations symmetry Table taken from ref three unit cell trans conformation unit cell angles unit cell lengths unsaturated hydrocarbons water molecules