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Origin of anomeric effect: A density functional steric analysis

โœ Scribed by Huang, Ying; Zhong, Ai-Guo; Yang, Qinsong; Liu, Shubin


Book ID
115314309
Publisher
American Institute of Physics
Year
2011
Tongue
English
Weight
595 KB
Volume
134
Category
Article
ISSN
0021-9606

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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