Theoretical study of the excited states of chlorin, bacteriochlorin, pheophytin a, and chlorophyll a by the SAC/SAC-CI method

Article Abstract:

Research was conducted to examine the excited states of the macrocycles free base chlorin (FBC), free base Bacteriochlorin (FBBC), pheophytin a (Pheo a) and chlorophyll a (Chlo a) using the SAC/SAC-CI method. The escited-state electronic structures of free base porphine, FBC and FBBC are studied with regard to the differences in the pi-conjugation. Results based on the calculations well reproduced the absorption spectra of the compounds. Findings reveal that the SAC-CI method is applicable to the energetics of biochemical reactions including different electronic excited states.

Spectra, Porphyrins, Excited state chemistry, Electron configuration

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Excited states of the photosynthetic reaction center of Rhodopseudomonas viridis: SAC-CI study

Article Abstract:

A study was conducted to analyze the excited states of the photosynthetic reaction center of Rhodopseudomonas viridis. Computations were carried out for the ground and excited states of the chromophores involved in the photosynthetic reaction center of R. viridis. The X-ray crystallographic structure was then utilized for the geometries of the chromophores. Results indicated that the protein effect on the excitation energy was red-shift in most cases.

Chemical reactions

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Mechanism and unidirectionality of the electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: SAC-C1 theoretical study

Article Abstract:

A theoretical study was conducted to analyze the electronic mechanism and origin of the unidirectionality of the electron transfer from photoexcited special pair to bacteriopheophytin in the photosynthetic reaction center of Rhodopseudomonas viridis. The point charge model was utilized to examine the effects of the proteins. Experimental results indicated that the unidirectionality of the electron transfer correlated with the transfer integrals.

Oxidation-reduction reaction, Oxidation-reduction reactions

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