Structural and electronic properties of HEME and HEME-X; X = O-2, CO, NO


Erkoc S. , Erkoc F.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.546, ss.175-181, 2001 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 546
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0166-1280(01)00444-4
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.175-181

Özet

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.