A. Peeters, A. Lenstra, V. V. Doren
Jul 16, 2001
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0
Influential Citations
7
Citations
Journal
Journal of Molecular Structure-theochem
Abstract
Abstract Dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate is known for its color polymorphism in the solid state. For the yellow and light yellow form of this compound the geometry has been optimized using a supermolecule (SM) model. A cluster including the central molecule and the 14 nearest neighboring molecules was described by an ab initio Hartree–Fock wave function. This cluster was surrounded by other molecules represented by point charges placed at the atomic positions. The radius of the complete model was approximately 20 A. The geometry of dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate in the solid state has been compared to the optimized geometry of an isolated molecule in order to identify the crystal field effects. The structural differences between both polymorphic forms are well described using the SM model. The influence of the intermolecular interactions on the electron distribution of the individual molecules has been studied using the cluster deformation electron density distribution.