Quantum chemical study of some of the bifunctional hemithioindigo chromophores has been performed with the aim to determine their cis (Z) and trans (E) properties and to specify the changes of their quantum parameters as a result of the Z/E isomerization. Electronic, photochromic, spectroscopic and other molecular properties of these compounds, have been considered by DFT and TDDFT methods. The results of this study show that Cpd. 3c is relatively the most efficient chromophore among the other studied chromophores in this work.

中文翻译：

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DFT和TDDFT研究一些双功能半硫靛蓝生色团

已经进行了一些双功能半硫靛蓝生色团的量子化学研究，目的是确定它们的顺式（Z）和反式（E）性质，并指定由于Z / E异构化而导致的量子参数变化。DFT和TDDFT方法已经考虑了这些化合物的电子，光致变色，光谱和其他分子性质。这项研究的结果表明Cpd。在这项工作中，3c是其他研究过的生色团中相对最有效的生色团。