Abstract
Density functional (PW91, MPW91) and high level correlated ab initio molecular orbital (MP4SDQ) calculations were carried out to determine the molecular geometries and the relative energies of the conformations of 1,2-diphenylethane. The computed data are indicative of a small difference in the energies of the two main conformations: the synclinal (gauche Ph/Ph) and the antiperiplanar (anti Ph/Ph) ones. The DFT methods with the large basis set (6-311++G) gave small energy preference (about 0.3kJmol−1) of the antiperiplanar conformation, while the corrections for the electron correlation energies at the MP4SDQ level produced about 1.0kJmol−1 lower energy for the synclinal conformation. It is proposed that entropy effects play an important role for the observed prevalence of the antiperiplanar conformation. The results are discussed in relation to their potential utilization as computed observables in molecular mechanics parameterization of the 1,2-diphenylethane skeleton.
Published Version
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