Theoretical Studies of Azulene and Its Derivatives

The results of ab initio calculation with STO-3G and 6-31G basis set on the azulene and its derivatives (included azulenequinones, diazoazulenequinones and polyether bridged azulenes) are presented in accordance with considerations of structures and bonding. Azulene is a nonalternant aromatic compound with ten π electrons and it has either C_s or symmetry dgpend on the different carbon and carbon bonding. The calculation results indicate that C_s symmetry is the ground state structure of azulene. TTie simple MO and CIS calculations describe the excited state of azulene.