The reactivity of triplet carbenes: An ab initio study

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

doi:10.1016/0166-1280(88)80002-2

The reactivity of triplet carbenes: An ab initio study

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

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Abstract

An ab initio theoretical study of the first addition step of several triplet carbenes to ethylene, has been carried out using the 3-21G basis set and introducing the correlation theory with the Møller-Plesset perturbation theory up to second order. The results obtained have allowed us to do a comparative study on the effect of introducing substituents into the carbene. The possibility of defining a philicity scale for triplet carbenes in a similar way to the one determined for singlet carbenes is discussed. © 1988.

Original language	English
Pages (from-to)	17-24
Journal	Journal of Molecular Structure: THEOCHEM
Volume	164
Issue number	1-2
DOIs	https://doi.org/10.1016/0166-1280(88)80002-2
Publication status	Published - 1 Jan 1988

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title = "The reactivity of triplet carbenes: An ab initio study",

abstract = "An ab initio theoretical study of the first addition step of several triplet carbenes to ethylene, has been carried out using the 3-21G basis set and introducing the correlation theory with the M{\o}ller-Plesset perturbation theory up to second order. The results obtained have allowed us to do a comparative study on the effect of introducing substituents into the carbene. The possibility of defining a philicity scale for triplet carbenes in a similar way to the one determined for singlet carbenes is discussed. {\textcopyright} 1988.",

author = "Miquel Moreno and Lluch, {Jos{\'e} M.} and Antonio Oliva and Juan Bertr{\'a}n",

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AU - Moreno, Miquel

AU - Lluch, José M.

AU - Oliva, Antonio

AU - Bertrán, Juan

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Y1 - 1988/1/1

N2 - An ab initio theoretical study of the first addition step of several triplet carbenes to ethylene, has been carried out using the 3-21G basis set and introducing the correlation theory with the Møller-Plesset perturbation theory up to second order. The results obtained have allowed us to do a comparative study on the effect of introducing substituents into the carbene. The possibility of defining a philicity scale for triplet carbenes in a similar way to the one determined for singlet carbenes is discussed. © 1988.

AB - An ab initio theoretical study of the first addition step of several triplet carbenes to ethylene, has been carried out using the 3-21G basis set and introducing the correlation theory with the Møller-Plesset perturbation theory up to second order. The results obtained have allowed us to do a comparative study on the effect of introducing substituents into the carbene. The possibility of defining a philicity scale for triplet carbenes in a similar way to the one determined for singlet carbenes is discussed. © 1988.

U2 - 10.1016/0166-1280(88)80002-2

DO - 10.1016/0166-1280(88)80002-2

M3 - Article

VL - 164

SP - 17

EP - 24

IS - 1-2

ER -

The reactivity of triplet carbenes: An ab initio study

Abstract

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