Comparative Studies of 1,4-Bis[2-(4-Pyridyl) ethenyl]-benzene Using Density Functional Theory*

The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis[2-(4-pyridyl) ethenyl]-benzene(BPENB) molecule were calculated via five popular density functional theory(DFT) methods. On the basis of the comparison between calculated and experimental results, it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures, and the BPW91 method reproduces the observed fundamental frequencies most satisfactorily.