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Structural, electronic, and reactivity parameters of some triorganotin(IV) carboxylates: a DFT analysis

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Abstract

The present work explores the probable parameters responsible for the potent anticancer activity of tin-based organometallic compounds. The characteristic structural, electronic, and reactivity features of some recently synthesized triorganotin(IV) carboxylates are identified by employing the density functional theory (DFT). The influence of solvent on these parameters is analyzed. In general, the stability of the complex is found to be governed by the donor ligand, alkyl/aryl group at the tin center, and the dielectric of the medium. Gallic acid, best known for its antioxidant and apoptosis inducing ability, forms the most stable complexes with tetrahedral geometry. The NBO analysis, frontier orbitals, and various reactivity indices of the complexes are discussed in detail. The most reactive sites on the organotin complexes are also predicted.

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Acknowledgements

One of the authors (B.B.) thanks the Council of Scientific and Industrial Research (CSIR), New Delhi, for a Senior Research Fellowship. The authors thank Delhi University’s “Scheme to Strengthen Doctoral Research by Providing Funds to Faculty.”

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  1. Computational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi, 110007, India

    Bharti Badhani & Rita Kakkar

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Badhani, B., Kakkar, R. Structural, electronic, and reactivity parameters of some triorganotin(IV) carboxylates: a DFT analysis. Struct Chem 29, 753–763 (2018). https://doi.org/10.1007/s11224-017-1068-y

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