Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans: Substituent and Solvent Effects
Тип публикации: Journal Article
Дата публикации: 2004-09-22
scimago Q1
wos Q3
БС2
SJR: 0.742
CiteScore: 5.3
Impact factor: 2.9
ISSN: 15206106, 15205207, 10895647
Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry
Краткое описание
A comprehensive theoretical study of the reaction mechanisms for the conversion between spiropyrans (SPs) and the open form of merocyanines (MCs) has been conducted by theoretical calculations. The reaction mechanisms on the ground- and triplet-state potential energy surfaces (PESs) were investigated using the density functional method. Time-dependent density functional theory (TD-DFT) calculations using the CIS optimized excited-state geometries were carried out to study the reaction mechanisms on the lowest excited singlet-state PES. Two possible reaction mechanisms for the thermal conversion between SPs to MCs were found on the ground-state PES. The geometrical parameter, BLA (Bond Length Alternation), which correlates the strengths of the substituents and the polarities of solvents, was used to explain the changes in the reaction mechanism induced by the different donor−acceptor pairs and solvents. In addition, the reaction mechanisms of spiropyran⇆merocyanine conversion on the triplet and the lowest ...
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Sheng Y. et al. Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans: Substituent and Solvent Effects // Journal of Physical Chemistry B. 2004. Vol. 108. No. 41. pp. 16233-16243.
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Sheng Y., Leszczynski J., Garcı́a A., Rosario R., Gust D., Springer J. Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans: Substituent and Solvent Effects // Journal of Physical Chemistry B. 2004. Vol. 108. No. 41. pp. 16233-16243.
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TY - JOUR
DO - 10.1021/jp0488867
UR - https://doi.org/10.1021/jp0488867
TI - Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans: Substituent and Solvent Effects
T2 - Journal of Physical Chemistry B
AU - Sheng, Yinghong
AU - Leszczynski, J.
AU - Garcı́a, A
AU - Rosario, Rohit
AU - Gust, Devens
AU - Springer, Joseph
PY - 2004
DA - 2004/09/22
PB - American Chemical Society (ACS)
SP - 16233-16243
IS - 41
VL - 108
SN - 1520-6106
SN - 1520-5207
SN - 1089-5647
ER -
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@article{2004_Sheng,
author = {Yinghong Sheng and J. Leszczynski and A Garcı́a and Rohit Rosario and Devens Gust and Joseph Springer},
title = {Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans: Substituent and Solvent Effects},
journal = {Journal of Physical Chemistry B},
year = {2004},
volume = {108},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://doi.org/10.1021/jp0488867},
number = {41},
pages = {16233--16243},
doi = {10.1021/jp0488867}
}
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MLA
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Sheng, Yinghong, et al. “Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans: Substituent and Solvent Effects.” Journal of Physical Chemistry B, vol. 108, no. 41, Sep. 2004, pp. 16233-16243. https://doi.org/10.1021/jp0488867.