Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jul;111:217-22. doi: 10.1016/j.saa.2013.04.018. Epub 2013 Apr 10.
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 N-(p-diethylaminobenzylidene)p-nitroaniline (DBN) have been investigated using B3LYP/6-311G basis set. Our calculated results have showed that the investigated compound possesses a dipole moment of 12 Debye and HOMO-LUMO energy gap of 2.94 eV which indicate high recommendations for photovoltaic devices fabrication.
在本工作中，采用 B3LYP/6-311G 基组对 N-(对二乙氨基苯亚甲基)对硝基苯胺(DBN)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 12 德拜的偶极矩和 2.94 eV 的 HOMO-LUMO 能隙，这表明它非常适合用于光伏器件的制造。
