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Electronic Structures of Metal Sites in Proteins and Models: Contributions to Function in Blue Copper Proteins

✍ Scribed by Edward I. Solomon; Robert K. Szilagyi; Serena DeBeer George; Lipika Basumallick


Publisher
John Wiley and Sons
Year
2004
Weight
51 KB
Volume
35
Category
Article
ISSN
0931-7597

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Non-local Density Functional Theory (DFT) is applied to the calculation of geometry and vibrational frequencies of Fe^II^ (porphine)(imidazole)(CO), a model for CO adducts of heme proteins. Bond distances and angles are in agreement with crystallographic data, and frequencies are correctly calculate