ISSN

0974-4150 (Online)
0974-4169 (Print)


Author(s): Sandeep Pokharia

Email(s): sandeepp@bhu.ac.in

DOI: 10.5958/0974-4150.2017.00017.7   

Address: Sandeep Pokharia
Organometallics and Molecular Modelling Group, Chemistry Section, M.M.V., Banaras Hindu University, Varanasi-221005, India.
*Corresponding Author

Published In:   Volume - 10,      Issue - 2,     Year - 2017


ABSTRACT:
The topological and energetic properties of the electron density distribution ?(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–C? and Sn–C?? bonds.


Cite this article:
Sandeep Pokharia. An Atoms-in-molecules (AIM) interpretation of organotin-peptide system: I. Di-n-butyltin(IV) derivative of glycyltryptophane. Asian J. Research Chem. 2017; 10(2):115-118. doi: 10.5958/0974-4150.2017.00017.7


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DOI: 10.5958/0974-4150 

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