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A Density Functional Theory (DFT) Perspective on Organotin(IV)-Drug Interaction: Dimethyltin(IV) Derivative of Chlordiazepoxide

Author Affiliations

  • 1Chemistry Section, Mahila Mahavidyalaya, Banaras Hindu University, Varanasi-221005, U.P., INDIA

Res.J.chem.sci., Volume 4, Issue (11), Pages 56-61, November,18 (2014)


The density functional theory (DFT) based quantum-mechanical calculations have been performed on dimethyltin(IV) derivative of chlordiazepoxide using the Gaussian09 software package. The ground state optimization of the possible tetrahedral structure was achieved using B3LYP functional with 6-31G(d,p) basis set for all the atoms, except the tin(IV) atom which was described by LANL2DZ basis set along with the effective core potential. The harmonic vibrational frequencies were computed at the same level of theory to find the true potential energy surface (PES) minima. The charge distribution within the ligand and its dimethyltin(IV) derivative was calculated using Mulliken population analysis, Hirshfeld population analysis and natural population analysis. The conceptual-DFT based global reactivity descriptors such as, electronic chemical potential, electronegativity, chemical hardness, global softness and electrophilicity index for the complex have been obtained using the frontier molecular orbital analysis. The nature of O−Sn, C−Sn and N−O bond is discussed in terms of the natural bond orbital (NBO) analysis. The structural analysis in terms of the selected bond lengths and bond angles, and vibrational analysis of characteristic infrared vibrational frequencies of chlordiazepoxide and its studied dimethyltin(IV) derivative is carried out to obtain a theoretical explanation for its possible formation.


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