JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.546, pp.175-181, 2001 (Peer-Reviewed Journal)
Article / Article
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Science Citation Index Expanded, Scopus
The structural and electronic properties of HEME and HEME-X (X = O-2, CO, NO) have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM3 calculations. The optimized structure and the electronic properties of the molecules are obtained. (C) 2001 Elsevier Science B.V. All rights reserved.