Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:1079-84. doi: 10.1016/j.saa.2012.07.104. Epub 2012 Aug 3.
In the present work, a combined experimental and computational study for the optimized molecular structural parameters, FT-IR spectra, thermo-chemical parameters, total dipole moment and HOMO-LUMO energy gap for 2-chloro-5-(2,5-dimethoxy-benzylidene)-1,3-diethyl-dihydro-pyrimidine-4,6(1H,5H)-dione have been investigated using B3LYP/6-311G basis set. Our calculated results have showed that the investigated compound possesses a dipole moment of 4.9 Debye and HOMO-LUMO energy gap of 3 eV which indicate high recommendations for photovoltaic devices fabrication.
在本工作中，采用 B3LYP/6-311G 基组对 2-氯-5-(2,5-二甲氧基苯亚甲基)-1,3-二乙基二氢嘧啶-4,6(1H,5H)-二酮的优化分子结构参数、FT-IR 光谱、热化学参数、总偶极矩和 HOMO-LUMO 能隙进行了实验和计算研究。我们的计算结果表明，所研究的化合物具有 4.9 德拜的偶极矩和 3 eV 的 HOMO-LUMO 能隙，这表明其在光伏器件制造方面具有很高的应用潜力。
