Research Article
Open Access
Molecular structure and spectroscopic characterization of Metformin with experimenta l techniques and DFT quantum chemical calculations
Chinnammal Janaki1 , E. Sailatha 1 , S. Gunasekaran 2 **, G. R. Ram Kumaar 3
1PG and Research Department of Physics, Pachaiyappa’s College, Chennai 600030, TN, India
2Research and Development, St. Peter’s Inst itute of Higher Education and Research, Avadi,
Chennai 600054 , India
3Kandaswamy Naidu College for Men, Chennai 600 102 , India
2Research and Development, St. Peter’s Inst itute of Higher Education and Research, Avadi,
Chennai 600054 , India
3Kandaswamy Naidu College for Men, Chennai 600 102 , India
S. Gunasekaran et al /Int.J. TechnoChem Res. 2016,2(2),pp 91-104.
Abstract
Metformin is one of the important anti diabetic drugs to treat non insulin dependent
diabetes mellitus. A comp lete vibrational assignment and analysis of the fundamental modes of
Metformin was carried out using FT IR, FT Raman and Quantum Chemical studies. The observed
vibrational data were compared with the wave numbers derived theoretically. Thermodynamic proper ties
like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO, LUMO energy
gap has been calculated, the intra molecular contacts have been interpreted using natural bond orbital
(NBO) and Natural Localized Molecular Orbital (NLM O) analysis. Finally the Mulliken Population
Analysis on atomic charges of the title compound has been calculated. The B3LYP/6 311++G (d, p)
based NMR calculation procedure was also done. The NLO properties of the molecule have also been
studied. It was us ed to assign the 13C and 1 H NMR chemical shift of Metformin. The results of the
calculations were applied to simulated spectra of the title compound which show excellent agreement
with observed spectra.
diabetes mellitus. A comp lete vibrational assignment and analysis of the fundamental modes of
Metformin was carried out using FT IR, FT Raman and Quantum Chemical studies. The observed
vibrational data were compared with the wave numbers derived theoretically. Thermodynamic proper ties
like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO, LUMO energy
gap has been calculated, the intra molecular contacts have been interpreted using natural bond orbital
(NBO) and Natural Localized Molecular Orbital (NLM O) analysis. Finally the Mulliken Population
Analysis on atomic charges of the title compound has been calculated. The B3LYP/6 311++G (d, p)
based NMR calculation procedure was also done. The NLO properties of the molecule have also been
studied. It was us ed to assign the 13C and 1 H NMR chemical shift of Metformin. The results of the
calculations were applied to simulated spectra of the title compound which show excellent agreement
with observed spectra.
Keywords
Molecular structure spectroscopic charact erization Metformin DFT quantum chemical calculations
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