Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges

Previous methods for mechanism discovery have largely been done by manual exploration using chemical intuition. The present work is a first attempt to use the automated mechanism discovery of the program AutoMeKin to elucidate the unimolecular reactions of disilanol, Si 2 OH 6 . The semiempirical su...

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Vydáno v:Theoretical chemistry accounts Ročník 142; číslo 12; s. 124
Hlavní autoři: Vázquez, Saulo A., Martínez-Núñez, Emilio, Preston, Thomas J.
Médium: Journal Article
Jazyk:angličtina
Vydáno: Berlin/Heidelberg Springer Berlin Heidelberg 01.12.2023
Springer Nature B.V
Témata:
Algorithms
Atomic/Molecular Structure and Spectra
Automation
Carbon
Chemical reactions
Chemical synthesis
Chemistry
Chemistry and Materials Science
Decomposition
Ethanol
Inorganic Chemistry
Optimization
Organic Chemistry
Physical Chemistry
Silicon
Simulation
Theoretical and Computational Chemistry
Unimolecular decomposition
Reaction mechanisms
Automated algorithms
Silicon pyrolysis
ISSN:1432-881X, 1432-2234
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Shrnutí:Previous methods for mechanism discovery have largely been done by manual exploration using chemical intuition. The present work is a first attempt to use the automated mechanism discovery of the program AutoMeKin to elucidate the unimolecular reactions of disilanol, Si 2 OH 6 . The semiempirical surfaces computed in the present study insufficiently describe silicon chemistry. As a workaround, we implement an intermediate optimization step to temper these shortcomings. The method recovers the known mechanisms in SiOH 4 and C 2 OH 6 , which we use for validation. Key results for Si 2 OH 6 include descriptions of relevant elementary reactions, the reaction network, and comparisons with better-known hydrocarbon and silicon hydride reactions. Although the current method shows promise, some shortcomings arise. We discuss the reliability of the generated reaction network and address approaches for further mechanistic understanding of silicon chemistry for material synthesis.
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ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-023-03062-0