Laboratoire de Chimie et Biochimie Pharmacologiques et Toxicologiques, UMR8601, Université Paris Descartes, 45, rue des Saints-Pères, 75270, Paris Cedex 06, France.
Sorbonne Paris Cité, ITODYS, UMR CNRS 7086, Université Paris Diderot, 15 rue J-A de Baïf, 75013, Paris, France.
Chemistry. 2018 Sep 3;24(49):12920-12931. doi: 10.1002/chem.201801684. Epub 2018 Jul 27.
The photolysis of covalently linked N-alkyl picolinium phenylacetate-carbazole dyads was analyzed experimentally and by using density functional theory (DFT) and time dependent-DFT (TD-DFT) calculations. In contrast to earlier observations efficient one and two-photon fragmentations conditions were found for 15 c (δ =0.16 GM at 730 nm) opening the way for the design of a novel class of "caged" compounds.
实验和密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)计算分析了共价连接的 N-烷基吡啶翁苯基醋酸盐-咔唑偶联物的光解。与早期的观察结果相反,对于 15c(在 730nm 时为 0.16GM 的 δ 值),发现了有效的单光子和双光子断裂条件,为设计新型“笼状”化合物开辟了道路。