Quantum chemical modelling of electronic charge density distribution in several tetrathiafulvalene derivatives

Abstract

We have calculated electronic charge density distributions for typical representatives of tetrathiafulvalene derivatives. We have applied a combined semi-empirical and ab initio method to perform these calculations because of complexity of the mentioned molecules. Our calculations have unambiguously shown an essential influence of backbone aromatic group modifications on distribution of electronic charge density gradients. Moreover, we have observed a substantial change of the charge density gradients under influence of benzene ring modifications that leads to a strong non-uniformity of the electronic charge density distributions. It was shown that the main density change was observed on the opposite (with respect to the structural modification) end of a given molecule.