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Updated: Jul 15, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Molecular structure and conformation of dinitrosylheme
Jeanet Conradie1, Tebikie Wondimagegn, Abhik Ghosh
1Department of Chemistry, Faculty of Science, University of Tromsø, N-9037 Tromsø, Norway.
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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