Aromatic character studies for novel triapentafulvalene derivatives C6H4X2 by using DFT method

A fulvalene is a hydrocarbon obtained by formally cross-conjugating two rings through a common exocyclic double bond. The name is derived from the similarly structured fulvenes which lack one ring. In this study, the characteristics and features of triapentafulvalene and its various derivatives C6H4X2 (X= N, P, B and As) were investigated by using 6-311++G** basis set of the GAUSSIAN 98 program. The purpose of this research addressing the geometric parameters, electrical loads, dipole moments and aromaticity character of both rings of C6H4X2. The aromatic character of C6H4X2 was investigated through magnetic criteria. Nuclear independent chemical shifts NICS (1.0) calculations clarified an aromatic character in both five rings of C6H4X2. The details and related discussions would be presented.