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DFT study of the stabilization preconditions of the indoline spiropyrans with a cationic substituent

Vitaliy Viktorovich Koval 1
Vitaliy Viktorovich Koval
, 
Anastasia Sergeevna Kozlenko 1
Anastasia Sergeevna Kozlenko
, 
Boris S Lukyanov 1
Boris S Lukyanov
1 Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation
10.1016/j.mencom.2023.09.024
Published 2023-09-01
Communication , Volume 33, Issue 5, 666-670
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Koval V. V., Kozlenko A. S., Lukyanov B. S. DFT study of the stabilization preconditions of the indoline spiropyrans with a cationic substituent // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 666-670.
GOST all authors (up to 50) Copy
Koval V. V., Kozlenko A. S., Lukyanov B. S. DFT study of the stabilization preconditions of the indoline spiropyrans with a cationic substituent // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 666-670.
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TY - JOUR
DO - 10.1016/j.mencom.2023.09.024
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.024
TI - DFT study of the stabilization preconditions of the indoline spiropyrans with a cationic substituent
T2 - Mendeleev Communications
AU - Koval, Vitaliy Viktorovich
AU - Kozlenko, Anastasia Sergeevna
AU - Lukyanov, Boris S
PY - 2023
DA - 2023/09/01
PB - Mendeleev Communications
SP - 666-670
IS - 5
VL - 33
ER -
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@article{2023_Koval,
author = {Vitaliy Viktorovich Koval and Anastasia Sergeevna Kozlenko and Boris S Lukyanov},
title = {DFT study of the stabilization preconditions of the indoline spiropyrans with a cationic substituent},
journal = {Mendeleev Communications},
year = {2023},
volume = {33},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.024},
number = {5},
pages = {666--670},
doi = {10.1016/j.mencom.2023.09.024}
}
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Koval, Vitaliy Viktorovich, et al. “DFT study of the stabilization preconditions of the indoline spiropyrans with a cationic substituent.” Mendeleev Communications, vol. 33, no. 5, Sep. 2023, pp. 666-670. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.024.

Keywords

charges
chemical bonds
chromenes.
density functional calculations
indolium
merocyanine
NBO theory
solvent effect
spiropyrans

Abstract

The computational modeling results are presented in the defining points of the isomerization process of the spiropyrans with cationic vinyl-3H-indolium substituent in the positions 6' and 8' of the 2H-chromene moiety taking into account DMSO solvent. The role of effective conjugation is revealed, that determines the significant difference in the behavior of the studied systems, based on the data of NBO energetic analysis and the atomic charge transfer analysis. The model shows that the interaction between an anion and a cation in these compounds has predominantly electrostatic nature without chemical bonds in the NBO terms

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