TY - JOUR
T1 - 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-
AU - Kushkuley, Boris
AU - Stavrov, Solomon S.
N1 - Funding Information:
We would like to thank Dr Abel Schejter for helpful discussions. This work was supported by the Sackler Fund for Scientists Absorption, Grant of Ministry of Sciences of Israel No. 6531194, and the Gileadi Program of the Center for Scientists Absorption, Ministry of Absorption of Israel.
PY - 1997/9/5
Y1 - 1997/9/5
N2 - 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.
AB - 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.
KW - Heme protein
KW - Quantum chemical calculation
KW - Vibrational property
KW - Vibronic theory of chemical activation
UR - http://www.scopus.com/inward/record.url?scp=0030821790&partnerID=8YFLogxK
U2 - 10.1016/S0167-4838(97)00082-4
DO - 10.1016/S0167-4838(97)00082-4
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
C2 - 9357963
AN - SCOPUS:0030821790
SN - 0167-4838
VL - 1341
SP - 238
EP - 250
JO - Biochimica et Biophysica Acta - Protein Structure and Molecular Enzymology
JF - Biochimica et Biophysica Acta - Protein Structure and Molecular Enzymology
IS - 2
ER -