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Theoretical Study of the Electrostatic and Steric Effects on the Spectroscopic Characteristics of the Metal-Ligand Unit of Heme Proteins. 2. C-O Vibrational Frequencies, (17)O Isotropic Chemical Shifts, and Nuclear Quadrupole Coupling Constants

The quantum chemical calculations, vibronic theory of activation, and London-Pople approach are used to study the dependence of the C-O vibrational frequency, (17)O isotropic chemical shift, and nuclear quadrupole coupling constant on the distortion of the porphyrin ring and geometry of the CO coord...

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Hlavní autoři: Kushkuley, Boris, Stavrov, Solomon S.
Médium: Artigo
Jazyk:Inglês
Vydáno: 1997
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC1185613/
https://ncbi.nlm.nih.gov/pubmed/9017215
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