Spectroscopy, crystal structure, valance molecular orbital energy level diagram and DFT study of cis-[Cr(2,2'-bipy)2Cl2](Cl)0.38(PF6)0.62.

@article{Kar2006SpectroscopyCS,
  title={Spectroscopy, crystal structure, valance molecular orbital energy level diagram and DFT study of cis-[Cr(2,2'-bipy)2Cl2](Cl)0.38(PF6)0.62.},
  author={T. Kar and M. Liao and Susobhan Biswas and S. Sarkar and K. Dey and G. Yap and Kevin A. Kreisel},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  year={2006},
  volume={65 3-4},
  pages={
          882-6
        }
}
  • T. Kar, M. Liao, +4 authors Kevin A. Kreisel
  • Published 2006
  • Chemistry, Medicine
  • Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
A new octahedral chromium(III) complex having 2,2'-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-xi quality LANLDZ(D95V) basis set) were carried out to interpret the electronic and infrared spectra of… Expand

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