title: Molecular structure and conformation of dinitrosylheme.
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.
authors.affiliation: Department of Chemistry, Faculty of Science, University of Tromsø, N-9037 Tromsø, Norway.
authors.forename: Jeanet
authors.initials: J
authors.lastname: Conradie
authors.forename: Tebikie
authors.initials: T
authors.lastname: Wondimagegn
authors.forename: Abhik
authors.initials: A
authors.lastname: Ghosh
mesh_terms: D006418:Heme / Q000031:analogs & derivatives* / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009609:Nitrous Oxide / Q000737:chemistry*
chemical_list: D006418:Heme; D009609:Nitrous Oxide