Molecular structure and conformation of dinitrosylheme |
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Authors: | Conradie Jeanet Wondimagegn Tebikie Ghosh Abhik |
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Affiliation: | Department of Chemistry, Faculty of Science, University of Troms?, N-9037 Troms?, Norway. |
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Abstract: | DFT calculations indicate a surprisingly strong cis orientational preference of the two NO ligands of dinitrosylheme, a unique reactive species of potential biological relevance that has been recently generated and spectroscopically characterized at low temperature. While a trans centrosymmetric conformation has been proposed on the basis of IR spectroscopic data, DFT calculations favor a cis C2v conformation of the two NOs over a trans orientation by about 20 kcal/mol. |
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