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

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	98-105
Nombre de pages	8
journal	Organometallics
Volume	7
Numéro de publication	1
Les DOIs	https://doi.org/10.1021/om00091a018
état	Publié - 1 janv. 1988
Modification externe	Oui

Accès au document

10.1021/om00091a018

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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.",

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AU - Anslyn, Eric V.

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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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