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DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase

Vitaliy Viktorovich Koval 1
Vitaliy Viktorovich Koval
, 
Anastasia Sergeevna Kozlenko 1
Anastasia Sergeevna Kozlenko
, 
Vladimir Isaakovich Minkin 1
Vladimir Isaakovich Minkin
, 
Islam M El-Sewify 1, 2
Islam M El-Sewify
, 
Boris S Lukyanov 1
Boris S Lukyanov
10.1016/j.mencom.2022.07.013
Published 2022-07-01
Communication , Volume 32, Issue 4, 467-470
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Koval V. V. et al. DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase // Mendeleev Communications. 2022. Vol. 32. No. 4. pp. 467-470.
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Koval V. V., Kozlenko A. S., Minkin V. I., El-Sewify I. M., Lukyanov B. S. DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase // Mendeleev Communications. 2022. Vol. 32. No. 4. pp. 467-470.
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TY - JOUR
DO - 10.1016/j.mencom.2022.07.013
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.07.013
TI - DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase
T2 - Mendeleev Communications
AU - Koval, Vitaliy Viktorovich
AU - Kozlenko, Anastasia Sergeevna
AU - Minkin, Vladimir Isaakovich
AU - El-Sewify, Islam M
AU - Lukyanov, Boris S
PY - 2022
DA - 2022/07/01
PB - Mendeleev Communications
SP - 467-470
IS - 4
VL - 32
ER -
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@article{2022_Koval,
author = {Vitaliy Viktorovich Koval and Anastasia Sergeevna Kozlenko and Vladimir Isaakovich Minkin and Islam M El-Sewify and Boris S Lukyanov},
title = {DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Jul},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.07.013},
number = {4},
pages = {467--470},
doi = {10.1016/j.mencom.2022.07.013}
}
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Koval, Vitaliy Viktorovich, et al. “DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase.” Mendeleev Communications, vol. 32, no. 4, Jul. 2022, pp. 467-470. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.07.013.

Keywords

chemical bonds
density functional calculations
indolines
merocyanine
NBO theory
spiropyrans

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.

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