Ab initio studies of the reactive intermediates involved in the oxidation of acetylenes

Autor:	T. S. S. Rao, Shubhra Awasthi
Rok vydání:	2008
Předmět:	Chemistry Reactive intermediate Ab initio Wolff rearrangement Condensed Matter Physics Photochemistry Biochemistry chemistry.chemical_compound Computational chemistry Intramolecular force Zwitterion Alkoxy group Singlet state Physical and Theoretical Chemistry Basis set
Zdroj:	Journal of Molecular Structure: THEOCHEM. 848:98-113
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2007.09.020
Popis:	The relative stability, zero-point energy, dipole moment and characteristic frequencies of substituted phenylketene isomers, α-ketocarbonyl oxides, dioxetenes and carbynes proposed in the oxidation of acetylenes have been studied by the ab initio method using the split-valence plus polarization 6-31G∗ basis set. Potential barriers for intramolecular rearrangement pathways are calculated for appropriate transition structures in the singlet surface for phenylketene isomers. Alkoxy and phenoxyvinylidenes are found to be the most unstable species. Biradical α-ketocarbonyl oxide is found to be more stable than its isomers. Dioxetene is more stable than its zwitterion isomers and perepoxide.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::357710fd03590e1ed9f434211d7c9c4b https://doi.org/10.1016/j.theochem.2007.09.020 Zobrazit plný text záznamu Full Text from ScienceDirect