Аннотация:
Isomeric forms of indoline spiropyrans show unusual behavior compared with similar compounds, according to experimental data. DFT modeling for gas phase was made to consider the simplest case without environmental effects, which revealed the intramolecular reasons for occurrence of ring opening reaction depending on the particular structure of the compound. The questions of charge redistributions, the changes of geometry and chemical bonds in the structures are also discussed.
Ключевые слова:
chemical bonds, density functional calculations, merocyanine, NBO theory, spiropyrans, indolines.
Образец цитирования:
V. V. Koval, A. S. Kozlenko, V. I. Minkin, I. M. El-Sewify, B. S. Lukyanov, “DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase”, Mendeleev Commun., 32:4 (2022), 467–470
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc697
https://www.mathnet.ru/rus/mendc/v32/i4/p467
Эта публикация цитируется в следующих 3 статьяx:
Anastasia S. Kozlenko, Ilya V. Ozhogin, Artem D. Pugachev, Irina A. Rostovtseva, Nadezhda I. Makarova, Natalya V. Demidova, Valery V. Tkachev, Gennady S. Borodkin, Anatoly V. Metelitsa, Islam M. El-Sewify, Boris S. Lukyanov, “New cationic spiropyrans with photoswitchable NIR fluorescence”, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 297 (2023), 122712
Artem D. Pugachev, Anastasia S. Kozlenko, Nadezhda I. Makarova, Irina A. Rostovtseva, Ilya V. Ozhogin, Vitaly S. Dmitriev, Gennady S. Borodkin, Valery V. Tkachev, Andrey N. Utenyshev, Marina A. Sazykina, Ivan S. Sazykin, Tatiana N. Azhogina, Shorena K. Karchava, Maria V. Klimova, Anatoly V. Metelitsa, Boris S. Lukyanov, “Molecular design and synthesis of methoxy-substitued spiropyrans with photomodulated NIR-fluorescence”, Photochem Photobiol Sci, 22:11 (2023), 2651
V. V. Koval, A. S. Kozlenko, B. S. Lukyanov, “DFT study of the stabilization preconditions of the indoline spiropyrans with a cationic substituent”, Mendeleev Commun., 33:5 (2023), 666–670
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