Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1236334 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2006 | 5 Pages |
Abstract
A new octahedral chromium(III) complex having 2,2â²-bipyridine as ligand system was synthesized in methanol. Single crystal X-ray diffraction analysis shows that it possesses non-stoichiometry in its anionic primary covalency. It has also been studied by elemental analyses, optical spectroscopy (UV-vis, IR) and magnetic susceptibility data. DFT calculations (with B3LYP functional and double-ξ quality LANLDZ(D95V) basis set) were carried out to interpret the electronic and infrared spectra of the complex. The DFT optimized geometric structure for the complex is compared with the X-ray crystallographic data; the theory-experiment agreement is satisfactory.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Tapas Kar, Meng-Sheng Liao, Susobhan Biswas, Saikat Sarkar, Kamalendu Dey, Glenn P.A. Yap, Kevin Kreisel,