A. Peeters et al., Solids modeled by ab initio crystal field methods. Part 20. Charge transfer in white form of dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate, J MOL ST-TH, 546, 2001, pp. 25-32
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 sup
ermolecule model. For each of the two different molecules (A and B) present
in the unit cell a separate supermolecular cluster has been built, contain
ing both A- and B-type molecules. The structure of the white form of dimeth
yl 3,6-dichloro-2,5-dihydroxyterephthalate was considered to be optimized w
hen both clusters were refined. The central part of each cluster includes a
central molecule and its 14 nearest neighboring molecules described by a w
ave function. This central part is surrounded by other molecules represente
d by point charges placed at the atomic positions. The radius of a complete
cluster is approximately 30 Angstrom. Because the mutual hydrogen bond int
eractions between A- and B-type molecules are different, a charge transfer
of 0.03e has been calculated between the two molecules using this ab initio
crystal field method. (C) 2001 Elsevier Science B.V. All rights reserved.