Structural and electronic properties of HEME and HEME-X; X = O-2, CO, NO
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.546, pp.175-181, 2001 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 546
- Publication Date: 2001
- Doi Number: 10.1016/s0166-1280(01)00444-4
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.175-181
- Middle East Technical University Affiliated: No
Abstract
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.