Structural and electronic properties of porphyrin skeleton of chlorophyll

Date

2002-03-01

Author

Erkoç, Şakir
Erkoc, F

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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.

Subject Keywords

Porphyrin, Chlorophyll, Semi-empirical PM3 method, ab-initio MP2 method

URI

https://hdl.handle.net/11511/51018

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

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

Collections

Department of Physics, Article

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Citation Formats

Ş. Erkoç and F. Erkoc, “Structural and electronic properties of porphyrin skeleton of chlorophyll,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 41–44, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51018.