title: Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach.
abstract: The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N-H⋯O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction.
authors.affiliation: Department of Physics, Government Arts College, Udhagamandalam, Tamil Nadu, India.
authors.forename: D M
authors.initials: DM
authors.lastname: Suresh
authors.forename: M
authors.initials: M
authors.lastname: Amalanathan
authors.forename: S
authors.initials: S
authors.lastname: Sebastian
authors.forename: D
authors.initials: D
authors.lastname: Sajan
authors.forename: I
authors.initials: I
authors.lastname: Hubert Joe
authors.forename: V
authors.initials: V
authors.lastname: Bena Jothy
authors.forename: Ivan
authors.initials: I
authors.lastname: Nemec
mesh_terms: D005561:Formates / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D011806:Quinolinium Compounds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: C586953:7-amino-2,4-dimethylquinolinium formate; D005561:Formates; D011806:Quinolinium Compounds
keywords: DFT; HOMO–LUMO energy gap; NBO; VEDA; Vibrational spectra