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

Collections

Department of Physics, Article