Article ID Journal Published Year Pages File Type
1317657 Journal of Inorganic Biochemistry 2006 7 Pages PDF
Abstract

Density functional theory (DFT) has been applied to explain the origin of resonance Raman enhancement associated with the FeIVO stretch observed in iron(IV)oxo porphyrins. To accomplish this electronic excitations of the Im–(Por)FeIVO model were computed in the 1.5–4.0 eV spectral range using time-dependent DFT (TD-DFT). All electronic transitions having dominant π → π∗ character were analyzed and assigned in terms of one-electron excitations. It was found that the most intense Soret band has a multi-component character, but the π (a2u) → π∗(dxz, dyz) and π (a1u) → π∗(dxz, dyz) electronic excitations are primarily responsible for observed resonance enhancement of the FeIVO stretch.

Related Topics
Physical Sciences and Engineering Chemistry Inorganic Chemistry
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