Inheritance of Photochromic Properties of Nitro-Substituted and Halogenated Spiropyrans Containing the Pyrrolidino[60]fullerene

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 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.

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Издание

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

Авторы

  • Pomogaev Vladimir A. (Tomsk State University)
  • Barachevsky Valery A. (Photochemistry Center, Federal Science-Study Center (FSSC) “Crystallography and Photonics” of RAS)
  • Tuktarov Airat R. (Institute of Petrochemistry and Catalysis of RAS)
  • Avramov Pavel V. (Kyungpook National University)
  • Artyukhov Victor Ya. (Tomsk State University)

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