ChemSusChem, volume 14, issue 13, pages 2763-2768
Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling
Publication type: Journal Article
Publication date: 2021-06-09
Journal:
ChemSusChem
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 8.4
ISSN: 18645631, 1864564X
General Chemical Engineering
General Materials Science
General Energy
Environmental Chemistry
Abstract
Mechanochemistry is an emerging field with many potential applications in sustainable chemistry. But despite the growing interest in the field, its underlying mechanistic foundations are not fully understood yet. This work presents the application of computational tools, such as DFT calculations in continuum and microkinetic modeling, to the analysis of mechanically activated procedures. Two reactions reported in previous experimental publications were studied: (i) a series of Diels-Alder reactions and (ii) the synthesis of sulfonylguanidines. Calculations succeed in reproducing experimentally reported reaction times. The procedures were mostly standard, coupled with some sensitive choices in terms of starting concentrations and dielectric constant. This means that these particular reactions accelerated by ball milling followed the same mechanism as the equivalent reactions in solution. The implications of this result on the general picture of mechanochemical processes are discussed.
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Pladevall B. S., De Aguirre A., Maseras F. Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling // ChemSusChem. 2021. Vol. 14. No. 13. pp. 2763-2768.
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Pladevall B. S., De Aguirre A., Maseras F. Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling // ChemSusChem. 2021. Vol. 14. No. 13. pp. 2763-2768.
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TY - JOUR
DO - 10.1002/cssc.202100497
UR - https://doi.org/10.1002/cssc.202100497
TI - Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling
T2 - ChemSusChem
AU - Pladevall, Bruna S
AU - Maseras, Feliu
AU - De Aguirre, Adiran
PY - 2021
DA - 2021/06/09 00:00:00
PB - Wiley
SP - 2763-2768
IS - 13
VL - 14
SN - 1864-5631
SN - 1864-564X
ER -
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@article{2021_Pladevall,
author = {Bruna S Pladevall and Feliu Maseras and Adiran De Aguirre},
title = {Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling},
journal = {ChemSusChem},
year = {2021},
volume = {14},
publisher = {Wiley},
month = {jun},
url = {https://doi.org/10.1002/cssc.202100497},
number = {13},
pages = {2763--2768},
doi = {10.1002/cssc.202100497}
}
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Pladevall, Bruna S., et al. “Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling.” ChemSusChem, vol. 14, no. 13, Jun. 2021, pp. 2763-2768. https://doi.org/10.1002/cssc.202100497.