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Photochemical isomerization reactions of acrylonitrile. A mechanistic study

The mechanisms for the photochemical isomerization reactions are determined theoretically using the acrylonitrile model molecule. The CASSCF (twelve-electron/eleven-orbital active space) and MP2-CAS methods are respectively used with the 6-311G(d,p) and 6-311++G(3df,3pd) basis sets. The structure of...

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Detalles Bibliográficos
Autor principal:	Su, Ming-Der
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9078173/ https://www.ncbi.nlm.nih.gov/pubmed/35539595 http://dx.doi.org/10.1039/c7ra12614j

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