AB INITIO STUDY OPTICAL PROPERTIES AND FRONTIER MOLECULAR ORBITALS FOR SOME 1,2-DIAZANAPHTALENES

The theoretical investigation results of 4-substituated 1,2-diazanaphtaleness, were reported in this paper. Quantum chemical calculations were performed on eight molecules at ab initio/HF/6-311G (d, p) level of theory. Calculated optimized molecular structure, dipole moment, polarizability, and first hyperpolarizability for all of molecules in three case (gas phase, in presence of water and ethanol) were dedicated. Also, the frontier molecular orbitals (FMOs), EHOMO (the highest occupied molecular or-bital energy), ELUMO (the lowest unoccupied molecular orbital energy), and HOMO-LUMO energy gap (ΔE) are investigated.