Walter de Gruyter
Pure and Applied Chemistry
,  том 95 ,  издание 7 ,  страницы 799-807

Electrophilic substitution reactions of thiophene and thieno[2,3-b]thiophene heterocycles: a DFT study

Тип публикации: Journal Article
Дата публикации: 2023-06-02
Walter de Gruyter
scimago Q2
wos Q3
БС2
SJR: 0.426
CiteScore: 3.2
Impact factor: 2.0
ISSN: 00334545, 13653075
General Chemistry
General Chemical Engineering
Краткое описание

We determined the most preferred site for the electrophilic aromatic substitution (SEAr) reactions of thiophene 1 and thieno[2,3-b]thiophene 2 using the N-chlorosuccinimide electrophile in the gas phase and in acetic acid. The B3LYP/6-311G(d), B3LYP-D3/6-311G(d) and M06-2X/6-311G(d) methods were employed to investigate the SEAr reaction mechanisms. We found that, compared to the β-carbon atom, the α-carbon atom in both 1 and 2 is preferred for electrophilic attack both kinetically and thermodynamically.

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Savoo N. et al. Electrophilic substitution reactions of thiophene and thieno[2,3-b]thiophene heterocycles: a DFT study // Pure and Applied Chemistry. 2023. Vol. 95. No. 7. pp. 799-807.
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Savoo N., Mungur C., Rhyman L., Ramasami P., Joule J. A. Electrophilic substitution reactions of thiophene and thieno[2,3-b]thiophene heterocycles: a DFT study // Pure and Applied Chemistry. 2023. Vol. 95. No. 7. pp. 799-807.
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TY - JOUR
DO - 10.1515/pac-2022-1104
UR - https://doi.org/10.1515/pac-2022-1104
TI - Electrophilic substitution reactions of thiophene and thieno[2,3-b]thiophene heterocycles: a DFT study
T2 - Pure and Applied Chemistry
AU - Savoo, Nandini
AU - Mungur, Chahlaa
AU - Rhyman, Lydia
AU - Ramasami, Ponnadurai
AU - Joule, John A.
PY - 2023
DA - 2023/06/02
PB - Walter de Gruyter
SP - 799-807
IS - 7
VL - 95
SN - 0033-4545
SN - 1365-3075
ER -
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@article{2023_Savoo,
author = {Nandini Savoo and Chahlaa Mungur and Lydia Rhyman and Ponnadurai Ramasami and John A. Joule},
title = {Electrophilic substitution reactions of thiophene and thieno[2,3-b]thiophene heterocycles: a DFT study},
journal = {Pure and Applied Chemistry},
year = {2023},
volume = {95},
publisher = {Walter de Gruyter},
month = {jun},
url = {https://doi.org/10.1515/pac-2022-1104},
number = {7},
pages = {799--807},
doi = {10.1515/pac-2022-1104}
}
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Savoo, Nandini, et al. “Electrophilic substitution reactions of thiophene and thieno[2,3-b]thiophene heterocycles: a DFT study.” Pure and Applied Chemistry, vol. 95, no. 7, Jun. 2023, pp. 799-807. https://doi.org/10.1515/pac-2022-1104.