Structural and electronic properties of porphyrin skeleton of chlorophyll

Erkoc, S; Erkoc, F

doi:10.1016/s0166-1280(01)00707-2

Structural and electronic properties of porphyrin skeleton of chlorophyll

Atıf İçin Kopyala

Erkoc S., Erkoc F.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.579, ss.41-44, 2002 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 579
Basım Tarihi: 2002
Doi Numarası: 10.1016/s0166-1280(01)00707-2
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.41-44
Gazi Üniversitesi Adresli: Hayır

Özet

The structural and electronic properties of porphyrin skeleton of chlorophyll have been investigated theoretically by performing semi-empirical and ab-initio molecular orbital theory calculations. The geometry of the system has been optimized considering the semi-empirical molecular orbital theory at the level of PM3, and the electronic properties of the system have been calculated by ab-initio restricted Hartree-Fock (RHF) with full MP2 correlation correction in the ground state included. (C) 2002 Elsevier Science B.V. All rights reserved.