Molecular structure and conformation of dinitrosylheme

Jeanet Conradie; Tebikie Wondimagegn; Abhik Ghosh

doi:10.1021/ja021439p

Molecular structure and conformation of dinitrosylheme

J Am Chem Soc. 2003 Apr 30;125(17):4968-9. doi: 10.1021/ja021439p.

Authors

Jeanet Conradie¹, Tebikie Wondimagegn, Abhik Ghosh

Affiliation

¹ Department of Chemistry, Faculty of Science, University of Tromsø, N-9037 Tromsø, Norway.

PMID: 12708833
DOI: 10.1021/ja021439p

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Heme / analogs & derivatives*
Heme / chemistry
Models, Molecular
Molecular Conformation
Molecular Structure
Nitrous Oxide / chemistry*

Substances

Heme
Nitrous Oxide