Issue 5, 2000
From the journal:

New Journal of Chemistry

Insertion of isonitrile into the Mo–C bond of [MoCp2(CH3)(CNH)]+: a density functional study

Maria José Calhorda,ab   Pedro E. M. Lopesa  and  Evert Jan Baerendsc  

a Instituto de Tecnologia Química e Biológica (ITQB), Quinta do Marquês, EAN, Apartado 127, Oeiras, Portugal
E-mail: mjc@itqb.unl.pt

b Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Lisboa, Portugal

c Scheikunding Laboratorium, Vrije Universiteit, De Boelelaan 1083, Amsterdam, The Netherlands

Abstract

The reaction of CNH with the methyl group in the transition metal complex [MoCp2(CH3)CNH]+, to form a η2-iminoacyl complex, was theoretically investigated with density functional methods. The geometries of the reactant, transition state, and product complexes were optimized at the LDA level, and then GGA single point calculations were performed on these optimized structures. The transition state for the reaction, automatically generated, has some product-like character, as the new C–C bond has partially formed, and it indicates that the mechanism consists of a methyl migration to the carbon of the isonitrile, acompanied by a reorganization of the isonitrile. The activation energy (Ea) and the reaction energy (ΔE) were calculated to be 15.9 and −14.8 kcal mol−1, respectively.

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Article information

DOI
https://doi.org/10.1039/B000485P
Article type
Paper
Submitted
17 Jan 2000
Accepted
23 Feb 2000
First published
18 Apr 2000

New J. Chem., 2000,24, 289-293

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Insertion of isonitrile into the Mo–C bond of [MoCp2(CH3)(CNH)]+: a density functional study

M. J. Calhorda, P. E. M. Lopes and E. J. Baerends, New J. Chem., 2000, 24, 289 DOI: 10.1039/B000485P

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