DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase
Publication type: Journal Article
Publication date: 2022-07-01
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
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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Koval 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., 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://doi.org/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, Vladimir
AU - Kozlenko, Anastasia S
AU - Minkin, V. I.
AU - El-Sewify, Islam M.
AU - Lukyanov, B. S.
PY - 2022
DA - 2022/07/01
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 467-470
IS - 4
VL - 32
SN - 0959-9436
SN - 1364-551X
ER -
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@article{2022_Koval,
author = {Vladimir Koval and Anastasia S Kozlenko and V. I. Minkin and Islam M. El-Sewify and B. S. Lukyanov},
title = {DFT modeling of indoline spiropyrans with a cationic substituent in the gas phase},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {jul},
url = {https://doi.org/10.1016/j.mencom.2022.07.013},
number = {4},
pages = {467--470},
doi = {10.1016/j.mencom.2022.07.013}
}
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MLA
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Koval, Vladimir, 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://doi.org/10.1016/j.mencom.2022.07.013.