Reactivity and structural study of all mono-, and di-fluorocarbazoles; a computational study

All mono-, and di-fluorocarbazoles and their radicalcationshave been studied usingdensity functional theory atB3LYP 6-311+G, HF 6-311+G B3LYP 6-311+G, and MP2 6-311+G B3LYP 6-311+G levels of theory.The effects of the position of the fluorine atom on the properties of the carbazole molecule have been studiedusing optimized structuresobtained for these molecules and their radicalcations.Charge- and spin-density distribution, size and direction of dipole moment vector, ionization potential, electric polarizabilityof these moleculeshave been calculated and analyzedas well. The analysis of these data showed that double bonds in 1,6-difluorocarbazole are more delocalized and it is the bestpossible monomer among all molecules for electropolymerization.