Metallacyclobutadiene versus Metallatetrahedrane Structures for Cl3MoC3H3 Complexes

Eric V. Anslyn; Mark J. Brusich; William A. Goddard

doi:10.1021/om00091a018

Metallacyclobutadiene versus Metallatetrahedrane Structures for Cl₃MoC₃H₃ Complexes

Eric V. Anslyn
, Mark J. Brusich
, William A. Goddard

California Institute of Technology

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

Abstract

The bonding and energetics in the Cl₃MoC₃H₃metallacyclobutadiene are contrasted with those in the metallatetrahedrane. The complexes are found to be within 20 kcal/mol of one another, with the metallatetrahedrane being the lower in energy. The Mo-C bonds are essentially covalent in both structures, and the metallacyclobutadiene possesses resonance stabilization. Charge distribution in the carbon fragments reveals no cyclopropenium character in the C₃H₃ ring of the metallatetrahedrane. Bonding, energetics, and charge distributions are all discussed with an emphasis on structure and reactivity.

Original language	English
Pages (from-to)	98-105
Number of pages	8
Journal	Organometallics
Volume	7
Issue number	1
DOIs	https://doi.org/10.1021/om00091a018
Publication status	Published - 1 Jan 1988
Externally published	Yes

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abstract = "The bonding and energetics in the Cl3MoC3H3metallacyclobutadiene are contrasted with those in the metallatetrahedrane. The complexes are found to be within 20 kcal/mol of one another, with the metallatetrahedrane being the lower in energy. The Mo-C bonds are essentially covalent in both structures, and the metallacyclobutadiene possesses resonance stabilization. Charge distribution in the carbon fragments reveals no cyclopropenium character in the C3H3 ring of the metallatetrahedrane. Bonding, energetics, and charge distributions are all discussed with an emphasis on structure and reactivity.",

author = "Anslyn, \{Eric V.\} and Brusich, \{Mark J.\} and Goddard, \{William A.\}",

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AU - Anslyn, Eric V.

AU - Brusich, Mark J.

AU - Goddard, William A.

PY - 1988/1/1

Y1 - 1988/1/1

N2 - The bonding and energetics in the Cl3MoC3H3metallacyclobutadiene are contrasted with those in the metallatetrahedrane. The complexes are found to be within 20 kcal/mol of one another, with the metallatetrahedrane being the lower in energy. The Mo-C bonds are essentially covalent in both structures, and the metallacyclobutadiene possesses resonance stabilization. Charge distribution in the carbon fragments reveals no cyclopropenium character in the C3H3 ring of the metallatetrahedrane. Bonding, energetics, and charge distributions are all discussed with an emphasis on structure and reactivity.

AB - The bonding and energetics in the Cl3MoC3H3metallacyclobutadiene are contrasted with those in the metallatetrahedrane. The complexes are found to be within 20 kcal/mol of one another, with the metallatetrahedrane being the lower in energy. The Mo-C bonds are essentially covalent in both structures, and the metallacyclobutadiene possesses resonance stabilization. Charge distribution in the carbon fragments reveals no cyclopropenium character in the C3H3 ring of the metallatetrahedrane. Bonding, energetics, and charge distributions are all discussed with an emphasis on structure and reactivity.

UR - https://www.scopus.com/pages/publications/1942540388

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DO - 10.1021/om00091a018

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JO - Organometallics

JF - Organometallics

IS - 1

ER -

Metallacyclobutadiene versus Metallatetrahedrane Structures for Cl₃MoC₃H₃ Complexes

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