| Summary: | 碩士 === 淡江大學 === 化學學系碩士班 === 97 === In this study, the metal ions in the central of major compound respectively are zinc (II), nickel (II), chromium (II) and iron (II) with close shell configurations, and all of these can all be found out the crystal data of four coordinations structure of having square planar data on the cultural heritage. Therefore, we can make use of this structure that may be formed to discuss, calculate and compare mutually, and that can achieve the purpose of evaluating before the chemistry molecule hasn’t been synthesized. We take advantage of the B3LYP calculation to mutually compare, expecting to find out some rules among them, and apply it to design an assessment at the synthesis of dye sensitizing solar cell, quickly get the effective direction of initial assessment.
The computation results pointed out that among the comparison of the same central metal, the step size order of its energy gap are MTPLA series < MTPB series < MTPP series. MTPLA includes the cyano function group, and MTPB includes the benzoic acid group, but MTPP is without the substituting group. It revealed that the LUMO receptor by cyano function group can reduce its LUMO effectively. Moreover, its HOMO drop value compared to LUMO’s is smaller, causing the energy gap of the MTPLA series to be lower. The electrons from the HOMO to LUMO lose less energy.
Furthermore, the distributions of electron density were discussed, especially in the HOMO and LUMO states. The MTPLA series with cyano function group have high electron density near the carboxyl group in the LUMO state. When the electrons transition arise from HOMO to LUMO, the electron density shift from central metal to carboxyl group. This kind of transfer would be beneficial for developments of dye sensitizing solar cell.
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