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A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction
Publication type: Journal Article
Publication date: 2018-01-22
scimago Q1
wos Q2
SJR: 0.777
CiteScore: 7.6
Impact factor: 4.6
ISSN: 20462069
PubMed ID:
35542947
General Chemistry
General Chemical Engineering
Abstract
Four alternative mechanisms for the benzenesulfonic acid + methanol esterification reaction have been studied at the B3LYP/aug-cc-pVTZ level. The participation of a pentacoordinate sulfur intermediate (in either neutral or protonated form) can be disregarded according to energy considerations. Instead, results show a low activation barrier for the SN1 pathway (through a sulfonylium cation intermediate) and a moderate barrier for the SN2 path (involving protonated methanol as an alkylating reagent).
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GOST
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Salvatella L. A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction // RSC Advances. 2018. Vol. 8. No. 7. pp. 3828-3832.
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Salvatella L. A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction // RSC Advances. 2018. Vol. 8. No. 7. pp. 3828-3832.
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RIS
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TY - JOUR
DO - 10.1039/c7ra09833b
UR - https://doi.org/10.1039/c7ra09833b
TI - A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction
T2 - RSC Advances
AU - Salvatella, L
PY - 2018
DA - 2018/01/22
PB - Royal Society of Chemistry (RSC)
SP - 3828-3832
IS - 7
VL - 8
PMID - 35542947
SN - 2046-2069
ER -
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BibTex (up to 50 authors)
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@article{2018_Salvatella,
author = {L Salvatella},
title = {A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction},
journal = {RSC Advances},
year = {2018},
volume = {8},
publisher = {Royal Society of Chemistry (RSC)},
month = {jan},
url = {https://doi.org/10.1039/c7ra09833b},
number = {7},
pages = {3828--3832},
doi = {10.1039/c7ra09833b}
}
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MLA
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Salvatella, L.. “A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction.” RSC Advances, vol. 8, no. 7, Jan. 2018, pp. 3828-3832. https://doi.org/10.1039/c7ra09833b.