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Quantum Chemical Calculation of the Activity of Chlorophyll-a Molecule by DFT
Jiang-Wei Cheng1,2, Min Zhan1,2, Yun-Huai Zhang1,2*
1Chemistry and Chemical Engineering, Chongqing University, Chongqing 400030, China; 2Chongqing Key Laboratory of Natural Ecosystem Structure and System Simulation of Three Gorges Reservoir Area, Chongqing 400030, China
Abstract: The bioactivity and absorption wavelength of the characteristic groups of chlorophyll-a molecule was compared according to the spectral characteristic， contribution rates of characteristic groups to the energy of frontier orbits， excited states， Mulliken atomic charges and other quantization parameters which were calculated using the B3LYP flavor of density functional theory (DFT) with the 6-31G basis set in solvents. The results show that in the five characteristic groups of chlorophyll-a molecule， the activity of the ketone composed of C(33) and O(34) is the strongest， the porphyrin ring take the second place， the ester carbonyl in C(13) and C(36) the conjugated double bond own the weaker activity. After the transition of HOMO to LUMO， the charges transfer total quantity of the porphyrin ring are 0.00012 and the charges transfer total quantity of the ketone are -0.00062.
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