Chemistry Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun;91:239-43. doi: 10.1016/j.saa.2012.01.016. Epub 2012 Jan 21.
Novel tricyanovinyl derived from hydrazones have been prepared by the reaction of tetracyanoethylene and phenylethylidene hydrazone, and these dyes showed absorption in the region of 539-650 nm. The dyes showed pronounced solvatochromic effects as the polarity of the solvents changed. The torsion in E isomer is smaller than Z and azo isomers of MBD1 and MBD2. The HOMOs are delocalized on whole of the molecule while LUMOs are distributed on the tricarbonitrile. The LUMO energies are above the conduction band of TiO(2) and HOMOs of the dyes are below the redox couple of MBD1 and MBD2. The HOMO energies, LUMO energies and HOMO-LUMO energy gap of MBD1 and MBD2 are almost same. The absorption spectra of both the dyes in different solvents are approximately same except in cyclohexane.
新型三氰乙烯基衍生物是由四氰乙烯和苯亚乙基腙反应得到的，这些染料在 539-650nm 区域显示出吸收。随着溶剂极性的变化，染料表现出明显的溶剂化效应。E 异构体的扭转小于 Z 异构体和 MBD1 和 MBD2 的偶氮异构体。HOMO 分布在整个分子上，而 LUMO 分布在三氰上。LUMO 能量高于 TiO(2)的导带，染料的 HOMO 低于 MBD1 和 MBD2 的氧化还原对。MBD1 和 MBD2 的 HOMO 能量、LUMO 能量和 HOMO-LUMO 能隙几乎相同。两种染料在不同溶剂中的吸收光谱几乎相同，除了在环己烷中。
