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Inheritance of Photochromic Properties of Nitro-Substituted and Halogenated Spiropyrans Containing the Pyrrolidino[60]fullerene
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-01-08 00:00:00 , DOI: 10.1021/acs.jpca.7b08374
Vladimir A. Pomogaev 1 , Valery A. Barachevsky 2 , Airat R. Tuktarov 3 , Pavel V. Avramov 4 , Victor Ya. Artyukhov 1
Affiliation  

The photophysical and isomerization properties of hybrid molecular compounds that consist of photochromic nitro-substituted and halogenated spiropyran derivatives bonded to the surface of the [60]fullerene cage through the pyrrolidine bridge were investigated using various functionals and basis sets of TD-DFT and semiempirical quantum-chemical approaches. The role of nπ* states formed by the lone pairs of substituents in changing of the electronic structure and photochromic properties of spiropyran derivatives was evaluated. The Sππ(spiropyran) → intermediate nπ* states → Sππ(merocyanine) channel for phototransformation of the hybrid compound containing a nitro-substituted spiropyran moiety was established and compared with similar systems of halogenated spiropyrans attached to the [60]fullerene bulk where photoinduced isomerization does not process due to high probability of internal conversion from the excited electronic state localized on the spiropyran fragment to the states of the pyrrolidino[60]fullerene.

中文翻译:

含吡咯烷基[60]富勒烯的硝基取代和卤代螺旋藻的光致变色特性的遗传。

使用TD-DFT和半经验量子的各种函数和基集,研究了由光致变色硝基取代和卤化螺吡喃衍生物通过吡咯烷桥键合至[60]富勒烯笼表面的杂化分子化合物的光物理和异构化性质。 -化学方法。的作用Ñ通过孤对取代基的电子结构和螺吡喃衍生物的光致变色性质的改变形成π*状态进行评价。在S ππ(螺吡喃)→中间Ñ π*状态→S ππ建立了用于含氮取代的螺吡喃部分的杂化化合物进行光转化的(硫氰酸)通道,并将其与附着在[60]富勒烯本体上的卤代螺吡喃的类似体系进行了比较,在该体系中,光诱导的异构化由于来自内酯的内部转化的可能性高而无法进行螺吡喃片段上的激发电子态定位为吡咯烷基[60]富勒烯的态。
更新日期:2018-01-08
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