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Pokharia, Sandeep
- An Atoms-In-Molecules (AIM) Interpretation of Organotin-Peptide System: I. Di-N-Butyltin(IV) Derivative of Glycyltryptophane
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Affiliations
1 Organometallics and Molecular Modelling Group, Chemistry Section, M.M.V., Banaras Hindu University, Varanasi-221005, IN
1 Organometallics and Molecular Modelling Group, Chemistry Section, M.M.V., Banaras Hindu University, Varanasi-221005, IN
Source
Asian Journal of Research in Chemistry, Vol 10, No 2 (2017), Pagination: 115-118Abstract
The topological and energetic properties of the electron density distribution ρ(r) for the tin-ligand interaction in di-n-butyltin(IV) derivative of glycyltryptophane (H2L) (n-Bu2SnL), the geometric configuration of which was optimized at B3LYP/3-21G/LANL2DZ(Sn) level of theory, have been theoretically calculated at the bonds around the central Sn atom in terms of atoms-in-molecules (AIM) theory using AIMAll (Version16.01.09, standard). In n-Bu2SnL, the formation of a (3,-1) critical point in the internuclear region between tin atom and bonded/coordinated atoms provided an evidence of a bonding interatomic interaction, and calculated bond path angles indicated a distorted trigonal bipyramidal geometry. The calculated topological and energetic parameters suggested a weak closed-shell interaction in all the bonded/coordinated bonds to Sn atom, as a result this interaction possessed covalent character in Sn-Namino,Sn-Ocarboxyl, Sn-Npeptide, Sn-Cα and Sn-Cα' bonds.Keywords
AIM, DFT, Di-N-Butyltin(IV), Glycyltryptophane.- A Density Functional Theory (DFT) Study on Di-n-Butyltin(IV) Derivative of Glycyltryptophane
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PDF Views:4
Authors
Affiliations
1 Organometallics and Molecular Modelling Group, Chemistry Section, M.M.V., Banaras Hindu University, Varanasi-221005, IN
1 Organometallics and Molecular Modelling Group, Chemistry Section, M.M.V., Banaras Hindu University, Varanasi-221005, IN