Investigations on The Mechanism of Artificial Photosynthesis of Ca-Pc-PDI and Dendrimer Molecule by DFT Calculations

Abstract

ABSTRACTArtificial photosynthesis modelling of Ca-Pc-PDI complexCaPhthalocyaninePerylenediimide),and dendrimer molecule using Density of Functional Theory (DFT) Method has been studied toshowed the energy efficiency of thesecompounds in terms of electron transfer in photosynthesis.The Analysis of Ca-Pc-PDI and dendrimer compound and also chlorophyl has been done in allcomputations using the GAMESS-US software. The computations result in this research showedthat the largewavelength complex compounds of Ca-Pc-PDI obtained was 138.3299 nm andenergy efficiency obtained was 0.89 eV. The data analysis states that the absorption of harvestlight energy of complex compounds Ca-Pc-PDI lies in the far UVspectrum. The other side,thepolyphenylene dendrimer structure molecular orbital analyses it was found that the dendrimer wascapable of electron transfers as indicated by the existence of HOMO and LUMO and resultcomparisons with chlorophyll. UV wavelengths of the polyethylene dendrimer and chlorophyll,respectively, suggesting that the polyphenylene dendrimer is capable of substituting chlorophyll inartificial photosyntheses. We can states from the result that these compound abilityto be applied inthe modeling of artificial photosynthesis as a material of energy absorption that mimics theworkings of chlorophyll in terms of electron transfer in natural photosynthesis process.