Electron density distribution and Topological studies of Copper complex

Department of Physics, Periyar University* Department of Chemistry, University of Witwatersrand, Johannesburg, South Africa** Department of Chemistry, Middle Tennessee State University, USA***
â—‹poomani Kumaradhas* Alvaro De Souza** Tibor Koritzanszky***

The presence of copper atom in structures exhibit variety of unusual properties, for instance, superconductivity in naval material1 Cu2O and so on. These properties are mainly attributed to the chemical bonding, therefore, tremendous attention being paid on understanding the bonding nature of Cu atom in different environment. We are studying, electron density distribution of a series of metal complexes to understand the nature of chemical bonding and topological characteristics of the bonds. The title copper complex molecule crystallizes in monoclinic C2/c space group. The x-ray intensity data were collected at 110 K using SMART 1K CCD area detector with Mo Kα radiation up to the resolution (Sinθ/λ)max =1.1Å-1. The structure of the molecule has been determined using SHELXS97 program package. In the molecule, the copper atom is sitting at two fold axis symmetry and coordinated in a square planar geometry consisting of two N atoms and two O atoms. The multipole refinement2 and the bond topological analysis of static densities were performed using the XD3 suit program. The results will be presented.

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[2]. Hansen, N.K. and Coppens, P. Acta Cryst. A, (1978), 48, 188.
[3]. Koritsanszky, T.; Richter, T.; Macchi, P.; Volkov, A.; Gatti, C.; Howard, S.;
Mallinson, P.R.; Farrugia, L.; Su, Z. and Hansen, N.K: XD: a Computer Program
Package for Multipole Refinement and Topological Analysis of Electron Densities
from Diffraction Data (2003).