Molecular structure, vibrational spectra, NLO and NBO analysis of bis(8-oxy-1-methylquinolinium) hydroiodide

Abstract In this paper, quantum chemistry calculations of geometric parameters, harmonic vibrational wavenumbers, molecular frontier orbital energies (HOMO and LUMO) and the electronic properties of bis(8-oxy-1-methylquinolinium) hydroiodide ([(C 10 H 9 NO) 2 H + ]·I − ) have been performed by using Gaussian 09 program. The structural and spectroscopic data of the molecule in the ground state have been calculated by using Hartree–Fock (HF) and density functional method (DFT/B3LYP) with the LanL2DZ basis set. For the spectra predicted, a potential energy distribution (PED) is calculated. The 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts values of bis(8-oxy-1-methylquinolinium) hydroiodide molecule have been calculated by the gage including atomic orbital (GIAO) method. Furthermore, molecular electrostatic potential maps (MEP), Mulliken charges and the natural bonding orbital (NBO) analysis of the compound have been calculated by the HF and B3LYP/Lanl2DZ methods.