Chemistry Laboratory, Faculty of Life and Social Sciences, Swinburne University of Technology, Hawthorn, Melbourne, Victoria 3122, Australia.
J Mol Graph Model. 2013 Mar;40:64-71. doi: 10.1016/j.jmgm.2012.12.005. Epub 2012 Dec 27.
A computer aided rational design has been performed on TA-St-CA dye sensitizer in order to improve the desirable properties for new organic dye sensitized solar cell (DSSC). A number of electron-donating (ED) and electron-withdrawing (EW) units based on Dewar's rules are substituted into the π-conjugated oligo-phenylenevinylene bridge of the reference TA-St-CA dye. The effects of these alternations on the molecular structures and the electron absorption spectra are calculated using time-dependant density functional theory (TDDFT). It is found that chemical modifications using electron donating (ED) substitutions exhibit advantages over the electron withdrawing (EW) substitutes to reduce the HOMO-LUMO energy gap as well as the electron distribution of the frontier orbitals of the new dyes. Dewar's rule is a useful guideline for rational design of new dye sensitizers with desired HOMO-LUMO gap. The impact on the optical spectra of new dyes are, however, less significant.
为了改善新型有机染料敏化太阳能电池（DSSC）的理想特性，我们对 TA-St-CA 染料敏化剂进行了计算机辅助合理设计。根据 Dewar 规则，许多供电子（ED）和吸电子（EW）单元取代了参考 TA-St-CA 染料的共轭聚对苯乙烯桥。使用时间相关密度泛函理论（TDDFT）计算了这些取代对分子结构和电子吸收光谱的影响。结果表明，与吸电子（EW）取代相比，使用供电子（ED）取代进行化学修饰在降低 HOMO-LUMO 能隙以及新染料的前沿轨道电子分布方面具有优势。Dewar 规则是合理设计具有所需 HOMO-LUMO 隙的新型染料敏化剂的有用指南。然而，对新染料光学光谱的影响则不那么显著。
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