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Предиктивное моделирование фотохромизма дифильных спиронафтоксазинов в органических растворителях
- Authors: Selivantev Y.M.1,2, Spitsyn N.Y.1, Morozov A.N.1, Mityanov V.S.1, Kutasovich A.V.1, Novikova V.V.1, Raitman O.A.1,2
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Affiliations:
- Russian Chemical Technical University named after D.I. Mendeleev
- Inst. of Physical Chemistry and Electrochemistry RAS
- Issue: Vol 61, No 2 (2025)
- Pages: 142-153
- Section: НАНОРАЗМЕРНЫЕ И НАНОСТРУКТУРИРОВАННЫЕ МАТЕРИАЛЫ И ПОКРЫТИЯ
- URL: https://journals.rcsi.science/0044-1856/article/view/307820
- DOI: https://doi.org/10.31857/S0044185625020054
- EDN: https://elibrary.ru/kratxh
- ID: 307820
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Abstract
In this work, we present the results of quantum-chemical modeling and experimental studies of the optical properties of difunctional spiropyranoxazines in organic solvents. For the first time, a predictive model was developed for calculating the spectral characteristics of photochromes of this class. It was shown that taking into account multiconfigurational interactions using the CASSCF method provides insight into the complex nature of photoinduced electronic transitions in spiropyranoxazines.
About the authors
Y. M. Selivantev
Russian Chemical Technical University named after D.I. Mendeleev; Inst. of Physical Chemistry and Electrochemistry RAS
Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia; Leninsky Ave., 31, bldg. 4, Moscow, 119071 Russia
N. Y. Spitsyn
Russian Chemical Technical University named after D.I. Mendeleev
Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia
A. N. Morozov
Russian Chemical Technical University named after D.I. Mendeleev
Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia
V. S. Mityanov
Russian Chemical Technical University named after D.I. Mendeleev
Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia
A. V. Kutasovich
Russian Chemical Technical University named after D.I. Mendeleev
Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia
V. V. A. Novikova
Russian Chemical Technical University named after D.I. Mendeleev
Author for correspondence.
Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia
O. A. Raitman
Russian Chemical Technical University named after D.I. Mendeleev; Inst. of Physical Chemistry and Electrochemistry RAS
Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia; Leninsky Ave., 31, bldg. 4, Moscow, 119071 Russia
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