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...
| Publié dans: | Journal of computational chemistry. - 1984. - 27(2006), 12 vom: 06. Sept., Seite 1454-62 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article |
| Langue: | English |
| Publié: |
2006
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | 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 |