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Details for article 3 of 9 found articles
| Title: |
DFT study on the Raman spectra of Fe(II)-porphin |
| Author: |
Minaeva V. A. Minaev B. F. Hovorun D. M. |
| Appeared in: |
Biopolymers and cell |
| Paging: | Volume 25 (2009) nr. 1 pages 62-72 |
| Year: |
2009 |
| Contents: |
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 |
| Publisher: |
Institute of molecular biology and genetics, National Academy of Sciences of Ukraine (provided by DOAJ) |
| Source file: |
Elektronische Wetenschappelijke Tijdschriften |
Details for article 3 of 9 found articles
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