Biopolymers and cell. 2009; 25 (1): 62 - 72

DFT study on the Raman spectra of Fe(II)-porphin

V. A. Minaeva, B. F. Minaev, D. M. Hovorun¹

B. Khmelnyckyy Cherkasy National University 81, Shevchenko str., Cherkassy, Ukraine, 18031

¹Institute of molecular biology and genetics NAS of Ukraine 150, Zabolotnogo Str,  Kyiv  Ukraine, 03680

DFT quantum-chemical calculations of the Raman spectra of Fe(II)-porphin in quintet (ground) state were performed. Spin-unrestricted UB3LYP functional in 6-311G basis was used for geometry optimization and Raman calculation. All active modes of Raman spectrum were analyzed in detail. It was noted that the insertion of Fe(II) ion into porphin leads to the considerable changes in frequencies and intensities for those vibrational modes which involve nitrogen atoms displacement. The Raman depolarization ratio for plane polarized incident light is discussed.

Keywords: Fe(II)-porphin, quintet spin state, DFT, Raman spectrum.