The molecular mechanism of photochromism in photo-enolizable quinoline and napthyridine derivatives

Knippenberg S.; Schneider M.; Mangal P.; Dreuw A.

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The molecular mechanism of photochromism in photo-enolizable quinoline and napthyridine derivatives

机译：可光烯化的喹啉和萘啶衍生物中光致变色的分子机理

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Photochromism, the change of color upon irradiation, is a general property of quinoline derivatives, yet subtle differences in the geometric structure influence its occurrence. To investigate this relation, the mechanism of photoenolization of the photochromic compounds 3-benzoyl-2-benzyl-1-methyl-1H- quinoline-4-one (1) and 3-benzoyl-1,2-dibenzyl-1H-1,8 naphtyridin-4-one (2) as well as of the structurally closely related but nonphotochromic 3-benzoyl-1-benzyl-2-methyl-1H-1,8-naphtyridin-4-one (3) has been investigated theoretically using state-of-the-art quantum chemical methods. Focusing on the difference between 2 and 3 and stressing the absence of a phenyl group in the latter, the excited state potential energy surfaces along the photoenolization coordinate have been calculated for both. While the initial proton transfer initializing photoenolization is feasible when the phenyl group is present in 1 and 2, it is suppressed in 3.

机译：光致变色是照射后颜色的变化，是喹啉衍生物的一般性质，但是几何结构的细微差异会影响其发生。为研究这种关系，研究了光致变色化合物3-苯甲酰基-2-苄基-1-甲基-1H-喹啉-4-酮（1）和3-苯甲酰基-1,2-二苄基-1H-1的光烯化机理，使用理论方法研究了8个萘啶-4-酮（2）以及结构紧密相关但非光致变色的3-苯甲酰基-1-苄基-2-甲基-1H-1,8-萘啶-4-酮（3）最先进的量子化学方法。着眼于2和3之间的差异并强调后者中不存在苯基，已针对两者计算了沿光致化学坐标的激发态势能面。当苯基存在于1和2中时，初始的质子转移引发光化作用是可行的，而在3中则被抑制。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第50期|共9页
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Knippenberg S.; Schneider M.; Mangal P.; Dreuw A.;
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1. The molecular mechanism of photochromism in photo-enolizable quinoline and napthyridine derivatives [J] . Knippenberg S., Schneider M., Mangal P., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2012,第50期

机译：可光烯化的喹啉和萘啶衍生物中光致变色的分子机理
2. Synthesis, Crystal and Molecular Structure Studies and DFT Calculations of Phenyl Quinoline-2-Carboxylate and 2-Methoxyphenyl Quinoline-2-Carboxylate; Two New Quinoline-2 Carboxylic Derivatives [J] . Belgur Satyanarayana Sudha, Brian J. Anderson, Edakot Fazal, Crystals . 2015,第1期

机译：苯基喹啉-2-羧酸和2-甲氧基苯基喹啉-2-羧酸的合成，晶体和分子结构研究及DFT计算;两种新的Quinoline-2羧酸衍生物
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7. Synthesis, crystal and molecular structure studies and DFT calculations of phenyl quinoline-2-carboxylate and 2-methoxyphenyl quinoline-2-carboxylate; two new quinoline-2 carboxylic derivatives [O] . Fazal, E., Jasinski, Jerry P., Anderson, Brian J., 2015

机译：苯基喹啉-2-羧酸酯和2-甲氧基苯基喹啉-2-羧酸酯的合成，晶体和分子结构研究以及DFT计算；两种新的喹啉2羧酸衍生物

The molecular mechanism of photochromism in photo-enolizable quinoline and napthyridine derivatives

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