A. Peeters, A. Lenstra, V. V. Doren
Jul 16, 2001
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Influential Citations
4
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Journal
Journal of Molecular Structure-theochem
Abstract
Abstract For the white form of dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate the geometry has been optimized at the ab initio Hartree–Fock level using a supermolecule model. For each of the two different molecules (A and B) present in the unit cell a separate supermolecular cluster has been built, containing both A- and B-type molecules. The structure of the white form of dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate was considered to be optimized when both clusters were refined. The central part of each cluster includes a central molecule and its 14 nearest neighboring molecules described by a wave function. This central part is surrounded by other molecules represented by point charges placed at the atomic positions. The radius of a complete cluster is approximately 30 A. Because the mutual hydrogen bond interactions between A- and B-type molecules are different, a charge transfer of 0.03 e has been calculated between the two molecules using this ab initio crystal field method.