• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2 '-hydroxyphenyl)benzotriazole
【24h】

Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2 '-hydroxyphenyl)benzotriazole

机译：有机光稳定剂的光物理。从头开始研究2-（2'-羟苯基）苯并三唑的激发态失活机理

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Excited-state reaction paths and the corresponding energy profiles of 2-(2'-hydroxyphenyl) benzotriazole (TIN-H) have been determined with the CC2 ( simplified singles-and-doubles coupled-cluster) ab initio method. Hydrogen transfer along the intramolecular hydrogen bond, torsion of the aromatic rings and pyramidization of the central nitrogen atom are identified as the most relevant photochemical reaction coordinates. The keto-type planar S-1 state reached by barrierless intramolecular hydrogen transfer is found to be unstable with respect to torsion. The latter mode, together with a moderate pyramidization of the central nitrogen atom, provides barrierless access to a S-1-S-0 conical intersection. Only the pi-type orbitals of the aromatic rings are involved in the open-shell structures. The S-1-S-0 conical intersection, which occurs for perpendicular geometry of the aromatic rings, is a pure biradical. From the conical intersection, a barrierless reaction path steers the system back to the enol-type minimum of the S-0 potential-energy surface, thus closing the photocycle. This photophysical pathway accounts for the remarkable photostability of the molecule.
机译：激发态反应路径和2-（2'-羟基苯基）苯并三唑（TIN-H）的相应能量分布已通过CC2（简化的单双联偶联簇）从头算方法确定。沿着分子内氢键的氢转移，芳环的扭转和中心氮原子的锥体化被确定为最相关的光化学反应坐标。发现通过无障碍分子内氢转移达到的酮型平面S-1状态相对于扭转是不稳定的。后一种模式与中心氮原子的适度金字塔结构一起，可无障碍地进入S-1-S-0圆锥形交叉点。开环结构仅涉及芳香环的π型轨道。 S-1-S-0圆锥形交点（对于芳香环的垂直几何形状而言）是纯双基。从圆锥形交叉点开始，无障碍反应路径将系统引导回到S-0势能面的烯醇型最小值，从而关闭光循环。该光物理途径解释了该分子的显着光稳定性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号