Theoretical Studies on the Electronic Structures and Spectral Properties of 4,4′-（Ethane-1,2-diylbis-（oxy））dibenzaldehyde and Its Polymorph

• 作者: DU Yu-Kou WANG Jie-Xiu XU Sheng-Xian ZHAO Feng
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 电子结构 苯甲醛 光谱性质 乙烷 变形 密度泛函理论 TDDFT 氧
• 年，卷（期）: 2012,（7）
• 页码范围: 939-946
• 页数: 8页
• 分类号: O613.71|TQ244.1
• 语种: 英文

摘要

The ground state geometries, frontier molecular orbital properties, and absorption properties of 4,4′-（ethane-1,2-diylbis（oxy））dibenzaldehyde （EDO-DBDHD） and its polymorph have been studied theoretically. The density functional theory （DFT） method was employed to optimize the ground state geometries, and theoretical data reveal that EDO-DBDHD features the planar molecular conformations, in contrast to V-shaped structures of its polymorph, which agrees with the experimental data. Additionally, the absorption spectra of both compounds were predicted using time-dependent density functional theory （TDDFT）. The calculated results show that the lowest lying absorption bands of these compounds have the transition configurations of HOMO → LUMO, resulting in the transition character of π→π＊/n→π＊. The transition of HOMO → LUMO＋3 mainly contributes to the highest lying absorption bands of two compounds at 225 nm with the character of π→π＊/n→π＊.