| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5393385 | Computational and Theoretical Chemistry | 2015 | 30 Pages |
Abstract
Theoretical studies of the structure and bonding in the model heme-imidazole and heme-thiolate complexes 1FeIm-3FeIm and 4FeSMe-6FeSMe have been performed. The results of optimized geometries, NPA charges, Wiberg bond indices, NHO analysis and BDEs indicate that the formate, acetate and nitrate ligands bind more weakly in heme-thiolate complexes than in heme-imidazole complexes.
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Authors
Krishna K. Pandey, Ravi Vishwakarma, Sunil K. Patidar, Pankaj K. Bariya,