DFT Calculation of the Structure of the Coordination Unit of Chlrophyll-Containing Proteins

Autor:	K. V. Berezin, V. V. Nechaev, M. D. Elkin, O. D. Ziganshina
Rok vydání:	2004
Předmět:	Solid-state physics Ligand Plane (geometry) Infrared spectroscopy Tetrapyrrole Inorganic Chemistry chemistry.chemical_compound Crystallography chemistry Computational chemistry Atom Materials Chemistry Physical and Theoretical Chemistry Unit (ring theory) Basis set
Zdroj:	Journal of Structural Chemistry. 45:1086-1089
ISSN:	1573-8779 0022-4766
DOI:	10.1007/s10947-005-0098-2
Popis:	In a DFT/B3LYP study (6-31G(d) basis set), the structure, IR spectra, and thermodynamic parameters of Mg-porphin-imidazole and Mg-khlorin-imidazole complexes, serving as models of the coordination unit of chlorophyll in proteins, have been calculated. When an axial ligand is added, the Mg atom goes out of the plane of the tetrapyrrole macrocycle, the deviation being 0.34 A. The frequency of the out-of-plane vibrations of Mg in the complexes increased by 50 cm−1, and the frequencies of the two in-plane vibrations decreased by 25 cm− 1–30 cm−1. IR vibrational spectra have been simulated.
Databáze:	OpenAIRE
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