Предиктивное моделирование фотохромизма дифильных спиронафтоксазинов в органических растворителях

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Resumo

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.

Sobre autores

Y. 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. Spitsyn

Russian Chemical Technical University named after D.I. Mendeleev

Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia

A. Morozov

Russian Chemical Technical University named after D.I. Mendeleev

Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia

V. Mityanov

Russian Chemical Technical University named after D.I. Mendeleev

Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia

A. Kutasovich

Russian Chemical Technical University named after D.I. Mendeleev

Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia

V. Novikova

Russian Chemical Technical University named after D.I. Mendeleev

Autor responsável pela correspondência
Email: raitman.o.a@muctr.ru
Myusskaya Sq., 9, Moscow, 125047 Russia

O. 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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