Dichlorotitanacyclopropane. The Structure and Reactivity of a Metallacyclopropane

Michael L. Steigerwald; William A. Goddard

doi:10.1021/ja00304a001

Dichlorotitanacyclopropane. The Structure and Reactivity of a Metallacyclopropane

Michael L. Steigerwald
, William A. Goddard

California Institute of Technology

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

Abstract

We have studied the electronic structure of Cl₂Ti(C₂H₄) and found wave functions describing both the metallacyclopropane and π-complex forms. The metallacyclopropane form is lower in energy than the π-complex form at all geometries we investigated. We show that the three-membered ring is strained and that simple 2_S+ 2_Sreactions of the Ti—C bonds can relieve this strain. The ability of the metallacycle to undergo these pericyclic reactions sets it apart from the simple acidbase π-complex.

Original language	English
Pages (from-to)	5027-5035
Number of pages	9
Journal	Journal of the American Chemical Society
Volume	107
Issue number	18
DOIs	https://doi.org/10.1021/ja00304a001
Publication status	Published - 1 Jan 1985
Externally published	Yes

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abstract = "We have studied the electronic structure of Cl2Ti(C2H4) and found wave functions describing both the metallacyclopropane and π-complex forms. The metallacyclopropane form is lower in energy than the π-complex form at all geometries we investigated. We show that the three-membered ring is strained and that simple 2S+ 2Sreactions of the Ti—C bonds can relieve this strain. The ability of the metallacycle to undergo these pericyclic reactions sets it apart from the simple acidbase π-complex.",

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year = "1985",

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AU - Goddard, William A.

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Y1 - 1985/1/1

N2 - We have studied the electronic structure of Cl2Ti(C2H4) and found wave functions describing both the metallacyclopropane and π-complex forms. The metallacyclopropane form is lower in energy than the π-complex form at all geometries we investigated. We show that the three-membered ring is strained and that simple 2S+ 2Sreactions of the Ti—C bonds can relieve this strain. The ability of the metallacycle to undergo these pericyclic reactions sets it apart from the simple acidbase π-complex.

AB - We have studied the electronic structure of Cl2Ti(C2H4) and found wave functions describing both the metallacyclopropane and π-complex forms. The metallacyclopropane form is lower in energy than the π-complex form at all geometries we investigated. We show that the three-membered ring is strained and that simple 2S+ 2Sreactions of the Ti—C bonds can relieve this strain. The ability of the metallacycle to undergo these pericyclic reactions sets it apart from the simple acidbase π-complex.

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JF - Journal of the American Chemical Society

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Dichlorotitanacyclopropane. The Structure and Reactivity of a Metallacyclopropane

Abstract

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