Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra models of the iron-iron hydrogenase enzyme active site

Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra : models of the iron-iron hydrogenase enzyme active site

Gas-phase density functional theory calculations (B3LYP, double zeta plus polarization basis sets) are used to predict the solution-phase infrared spectra for a series of CO- and CN-containing iron complexes. It is shown that simple linear scaling of the computed C--O and C--N stretching frequencies...

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 27(2006), 12 vom: 06. Sept., Seite 1454-62
1. Verfasser: Tye, Jesse W (VerfasserIn)
Weitere Verfasser: Darensbourg, Marcetta Y, Hall, Michael B
Format: Aufsatz
Sprache:English
Veröffentlicht: 2006
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Gases Solutions Iron E1UOL152H7 Hydrogenase EC 1.12.7.2