Document Detail

Theoretical study of the electrostatic and steric effects on the spectroscopic characteristics of the metal-ligand unit of heme proteins. 3. Vibrational properties of Fe(III)CN-.
MedLine Citation:
PMID:  9357963     Owner:  NLM     Status:  MEDLINE    
The vibronic theory of chemical activation and quantum chemical calculations are applied to calculate the stretching vibrational frequency of cyanide, coordinated by the complex of ferric porphyrin with imidazole. The results show that the frequency of the stretching vibration of the cyanide strongly depends on its coordination geometry and is hardly affected by the electrostatic perturbations of reasonable magnitude. The comparison of these results with the experimental data on the cyanide complexes of different heme proteins and their models allows to elucidate the cyanide coordination geometry. The combined infrared and resonance Raman scattering experimental investigation of the cyanide and carbonyl complexes with the same heme protein is proposed to distinguish between the steric and electrostatic contributions to the heme-protein interaction.
B Kushkuley; S S Stavrov
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Biochimica et biophysica acta     Volume:  1341     ISSN:  0006-3002     ISO Abbreviation:  Biochim. Biophys. Acta     Publication Date:  1997 Sep 
Date Detail:
Created Date:  1997-11-25     Completed Date:  1997-11-25     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  0217513     Medline TA:  Biochim Biophys Acta     Country:  NETHERLANDS    
Other Details:
Languages:  eng     Pagination:  238-50     Citation Subset:  IM    
Sackler Institute of Molecular Medicine, Sackler School of Medicine, Tel Aviv University, Ramat Aviv, Israel.
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MeSH Terms
Chemistry, Physical
Cyanides / chemistry*
Ferric Compounds / chemistry*
Hemeproteins / chemistry*
Histidine / chemistry
Models, Molecular
Physicochemical Phenomena
Porphyrins / chemistry
Quantum Theory
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Static Electricity
Reg. No./Substance:
0/Cyanides; 0/Ferric Compounds; 0/Hemeproteins; 0/Ligands; 0/Porphyrins; 71-00-1/Histidine

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