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Asian Journal of Research in Chemistry
Year : 2017, Volume : 10, Issue : 2
First page : ( 115) Last page : ( 118)
Print ISSN : 0974-4169. Online ISSN : 0974-4150.
Article DOI : 10.5958/0974-4150.2017.00017.7

An Atoms-in-molecules (AIM) interpretation of organotin-peptide system: I. Di-n-butyltin(IV) derivative of glycyltryptophane

Pokharia Sandeep*

Organometallics and Molecular Modelling Group, Chemistry Section, M.M.V., Banaras Hindu University, Varanasi-221005, India

*Corresponding Author E-mail: sandeepp@bhu.ac.in

Online published on 17 July, 2017.

Abstract

The topological and energetic properties of the electron density distribution ρ() 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.

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Keywords

AIM, DFT, di-n-butyltin(IV), glycyltryptophane.

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