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.
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 the complex. The DFT optimized geometric structure for the complex is compared with the X-ray crystallographic data; the theory-experiment agreement is satisfactory.
Kar
Tapas
T
Department of Chemistry & Biochemistry, Utah State University, Logan, UT 84322-0300, United States. tapaskar@cc.usu.edu <tapaskar@cc.usu.edu>
Liao
Meng-Sheng
MS
Biswas
Susobhan
S
Sarkar
Saikat
S
Dey
Kamalendu
K
Yap
Glenn P A
GP
Kreisel
Kevin
K