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

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

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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.",

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AU - Oliva, Antonio

AU - Bertrán, Juan

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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.

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

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