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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Vydané v:	Theoretical chemistry accounts Ročník 142; číslo 12; s. 124
Hlavní autori:	Vázquez, Saulo A., Martínez-Núñez, Emilio, Preston, Thomas J.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Berlin/Heidelberg Springer Berlin Heidelberg 01.12.2023 Springer Nature B.V
Predmet:	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
On-line prístup:	Získať plný text
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