Abstract:
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.
Keywords:
chemical bonds, density functional calculations, merocyanine, NBO theory, spiropyrans, indolines.
Citation:
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
Linking options:
https://www.mathnet.ru/eng/mendc697
https://www.mathnet.ru/eng/mendc/v32/i4/p467
This publication is cited in the following 3 articles:
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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