Тип публикации: статья из журнала
Год издания: 2018
Идентификатор DOI: 10.1021/acs.jpca.7b08374
Аннотация: 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 quanПоказать полностьюtum-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.
Журнал: The Journal of Physical Chemistry A (Dynamics, Kinetics, Environmental Chemistry, Spectroscopy, Structure, Theory)
Выпуск журнала: Т. 122, № 2
Номера страниц: 505-515
ISSN журнала: 10895639
Издатель: American Chemical Society