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-

Boris Kushkuley, Solomon S. Stavrov*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)238-250
Number of pages13
JournalBiochimica et Biophysica Acta - Protein Structure and Molecular Enzymology
Volume1341
Issue number2
DOIs
StatePublished - 5 Sep 1997

Funding

FundersFunder number
Gileadi Program of the Center for Scientists Absorption
Ministry of Absorption of Israel
Ministry of Sciences of Israel6531194
Sackler Fund for Scientists Absorption

    Keywords

    • Heme protein
    • Quantum chemical calculation
    • Vibrational property
    • Vibronic theory of chemical activation

    Fingerprint

    Dive into the research topics of '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-'. Together they form a unique fingerprint.

    Cite this