Computational Investigation on Dipyrido[3,2-a:2’,3’-c]-phenazine and Its Cobalt (II) Complex

Abstract

A density functional theory with hybrid B3LYP method was modeled to predict the molecular properties of dipyrido[3,2-a:2’,3’-c]phenazine (1), and Co(II) complex of dipyrido[3,2-a:2’,3’-c]phenazine (2). The theoretical IR spectra of the studied compounds have been examined. In addition, the 13C and 1H NMR and absorption spectral data have been calculated by B3LYP/ 6-31G(d) methods. Nature of frontier molecular orbitals has been assessed and band gap was calculated for dipyrido[3,2-a:2’,3’-c]phenazine. Electronic and thermochemical properties of the studied compounds were calculated and predicted the possible reaction products.