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Refining the Active Site Structure of Iron−Iron Hydrogenase Using Computational Infrared Spectroscopy

✍ Scribed by Tye, Jesse W.; Darensbourg, Marcetta Y.; Hall, Michael B.

Book ID
127214980
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
770 KB
Volume
47
Category
Article
ISSN
0020-1669

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Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron–iron hydrogenase enzyme active site
✍ Jesse W. Tye; Marcetta Y. Darensbourg; Michael B. Hall 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 465 KB

## Abstract 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