Reactions of singlet and triplet methylene with a C-H bond of ethylene. An ab initio study

Miquel Moreno; José M. Lluch; Antonio Oliva; Juan Bertrán

doi:10.1021/j100325a037

Reactions of singlet and triplet methylene with a C-H bond of ethylene. An ab initio study

Miquel Moreno, José M. Lluch, Antonio Oliva, Juan Bertrán

Research output: Contribution to journal › Article › Research › peer-review

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Abstract

The insertion reaction of singlet methylene into a C-H bond of ethylene and the hydrogen abstraction from ethylene by triplet methylene have been theoretically studied by using the 3-21G and 6-31G* basis sets and introducing electron correlation and thermodynamic corrections. The obtained results have permitted us to analyze the mechanistic differences between both processes. The competition between them and the well-known addition reactions to olefinic double bonds is also discussed. © 1988 American Chemical Society.

Original language	English
Pages (from-to)	4180-4184
Journal	Journal of Physical Chemistry
Volume	92
Issue number	14
DOIs	https://doi.org/10.1021/j100325a037
Publication status	Published - 1 Jan 1988

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title = "Reactions of singlet and triplet methylene with a C-H bond of ethylene. An ab initio study",

abstract = "The insertion reaction of singlet methylene into a C-H bond of ethylene and the hydrogen abstraction from ethylene by triplet methylene have been theoretically studied by using the 3-21G and 6-31G* basis sets and introducing electron correlation and thermodynamic corrections. The obtained results have permitted us to analyze the mechanistic differences between both processes. The competition between them and the well-known addition reactions to olefinic double bonds is also discussed. {\textcopyright} 1988 American Chemical Society.",

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AU - Moreno, Miquel

AU - Lluch, José M.

AU - Oliva, Antonio

AU - Bertrán, Juan

PY - 1988/1/1

Y1 - 1988/1/1

N2 - The insertion reaction of singlet methylene into a C-H bond of ethylene and the hydrogen abstraction from ethylene by triplet methylene have been theoretically studied by using the 3-21G and 6-31G* basis sets and introducing electron correlation and thermodynamic corrections. The obtained results have permitted us to analyze the mechanistic differences between both processes. The competition between them and the well-known addition reactions to olefinic double bonds is also discussed. © 1988 American Chemical Society.

AB - The insertion reaction of singlet methylene into a C-H bond of ethylene and the hydrogen abstraction from ethylene by triplet methylene have been theoretically studied by using the 3-21G and 6-31G* basis sets and introducing electron correlation and thermodynamic corrections. The obtained results have permitted us to analyze the mechanistic differences between both processes. The competition between them and the well-known addition reactions to olefinic double bonds is also discussed. © 1988 American Chemical Society.

U2 - 10.1021/j100325a037

DO - 10.1021/j100325a037

M3 - Article

VL - 92

SP - 4180

EP - 4184

IS - 14

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