Density functional theory study of vibrational spectra of acridine and phenazine

Abstract

Density functional theory (DFT) calculations using Becke's exchange in conjunction with Lee–Yang–Parr's correlation functionals (BLYP), Becke's three-parameter hybrid DFT/HF method using Lee–Yang–Parr's correlation functionals (B3LYP) and ab initio Hartree–Fock (HF) method have been carried out to investigate the structure and vibrational spectra of acridine and phenazine. Structural parameters obtained by B3LYP/6-31G* geometry optimization are in good agreement with available experimental data. The raw BLYP non-CH stretching frequencies approximate the experimental results much better than the HF results with the mean absolute deviation about 16 cm −1. The scaled B3LYP frequencies are more reliable than that of the BLYP and HF methods with the mean absolute deviation about 17 cm −1. On the basis of the comparison between calculated and experimental results, assignments of fundamental vibrational modes are examined. Also the structure and vibrational frequencies are compared with those of anthracene, pyridine and benzene to study the similarities and differences.