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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Bibliographic Details
Published in:	Theoretical chemistry accounts Vol. 142; no. 12; p. 124
Main Authors:	Vázquez, Saulo A., Martínez-Núñez, Emilio, Preston, Thomas J.
Format:	Journal Article
Language:	English
Published:	Berlin/Heidelberg Springer Berlin Heidelberg 01.12.2023 Springer Nature B.V
Subjects:	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
Online Access:	Get full text
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