Molecular properties and vibrational spectra of zinc (II) complex with nicotinamide

In this study, (C6H11N2)[ZnBr3(C6H6N2O)] (1a) molecule was synthesized by Chunyan Li and et al. Chunyan (2015). Geometrical parameters of synthesized molecule 1a, IR and Raman vibration marking and spectra were studied experimentally by Chunyan Li and et al. Chunyan (2015) but it were not studied theoretically. For this reason, molecular geometry, harmonic vibration waves, molecular frontier orbital (HOMO-LUMO) energies, mulliken, APT and NBO atomic charges and molecular electrostatic potential (MEP) surfaces were calculated for molecule 1a by using the Gaussian program. All of the theoretical calculations calculated in the Gaussian program were calculated using B3LYP and HSEH1PBE methods at 6-311 ++ G (d,p) set