Peculiarities of geminal atom interaction in chloro-containing imidazoles using ab initio calculations

The results of ab initio calculations at the RHF/6-31G* level of 1-methyl-4 -chloro- and -5-chloroimidazoles as well as of 1-methyl-4,5-dichloroimidazo les with total optimization of their geometry were presented. They were use d for the interpretation of peculiarities of an influence of the "pyridine" and "pyrrole" N atoms on the electron distribution of the Cl atoms in thes e molecules and of their. Cl-35 NQR frequencies. These peculiarities are ca used by the different space electron distribution of these N atoms that cau ses the different polarization of the geminal Cl atom p-electron shell. (C) 2000 Elsevier Science B.V. All rights reserved.