Biopolym. Cell. 2009; 25(1):62-72.
Molecular Biophysics
DFT study on the Raman spectra of Fe(II)-porphin
1Minaeva V. A., 1Minaev B. F., 2Hovorun D. M.
- B. Khmelnyckyy Cherkasy National University
81, Shevchenko Blvd., Cherkassy, Ukraine, 18031 - Institute of Molecular Biology and Genetics, NAS of Ukraine
150, Akademika Zabolotnoho Str., Kyiv, Ukraine, 03680
Abstract
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
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