International Journal of
TechnoChem Research

ISSN 2395 - 4248

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NEWS & UPDATION

  • 2017, Volume 3 No 3 of International Journal of TechnoChem Research is released.
  • 2017, Volume 3 No 3 of International Journal of TechnoChem Research is released.

    2017, Volume 3, No 3, of International Journal of TechnoChem Research is released

  • Included in CAS Database, USA [by Chemical Abstracts Service, USA]
  •  International  Journal of TechnoChem Research

    has been selected for inclusion in CAS,USA  by  Chemical Abstracts Service, USA.

  • International Journal of TechnoChem Research
  • International Journal of TechnoChem Research has been selected for inclusion in CAS,USA by Chemical Abstracts Service, USA.

    International Journal of TechnoChem Research has been selected for inclusion in CAS,USA by Chemical Abstracts Service, USA.

ABSTRACT

Molecular structure and spectroscopic characterization of Metformin with experimental techniques and DFT quantum chemical calculations

Chinnammal Janaki, E. Sailatha, S. Gunasekaran, G. R. Ram Kumaar

ABSTRACT

Metformin is one of the important anti- diabetic drugs to treat non – insulin dependent diabetes mellitus. A complete 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 properties 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 (NLMO) 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 used 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 characterization, Metformin, DFT quantum chemical calculations.

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