Vibrational spectra and thermodynamic analysis of metformin
نویسندگان
چکیده
Metformin is one of the important anti-diabetic drugs to treat non-insulin dependent diabetes mellitus (NIDDM). Fourier transform infrared (FTIR) and Fourier transform Raman (FTR) spectra of metformin have been used for the molecular study. A satisfactory band assignment has been made on the fundamental modes of vibration. Employing the molecular mechanics method using MM3 force field, the theoretical vibrational frequencies and geometry parameters like bond lengths, bond angles etc are calculated and compared with the experimental frequencies. The observed frequencies are used to compute the thermodynamic functions, namely, the enthalpy, entropy, heats of formation, heat capacity using standard expressions at temperature 298 K and one atmospheric pressure.
منابع مشابه
Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin
Dosulepin and doxepin are tricyclic antidepressants. The molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by Generalized Gradient Approximation methods developed by Perdew and Wang (GGA-PW91) and Becke-Lee-Yang-Parr (GGA-BLYP) in the gas phase and solution media. The local reactivity of thes...
متن کاملAB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...
متن کاملTheoretical study on the vibrational spectra of methoxy- and formyl-dihydroxy-trans-stilbenes and their hydrolytic equilibria.
Compounds formed by exchanging one of the resveratrol hydroxy groups to methoxy or formyl groups are biologically important. Quantum chemical DFT calculations were applied for the simulation of some of their properties. Their optimized structures and charge distributions were computed. Based on the calculated vibrational force constants and optimized molecular structure infrared and Raman spect...
متن کاملVibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-phenylethanolamine by density functional method
In the present work, we reported a combined experimental and theoretical study on molecular structure and vibrational analysis of N-phenylethanolamine (NPEA). FT-IR and FT-Raman spectra of the title compound in the solid phase are recorded in the region 4000–400 cm and 3500–100 cm, respectively. The structural and spectroscopic data of the molecule in the ground state is calculated using densit...
متن کاملNMR and vibrational spectra of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2- b][1,2,4]triazine-4,8-dione: a joint of experimental and DFT
The IR and NMR spectra were coupled with quantum chemical calculations in DFT approach usingthe hybrid B3LYP exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.
متن کامل