Ab initio and DFT studies on the elimination kinetics 2-substituted ethyl N,N-dimethylcarbamates [(CH3)2NCOOCH2CH2Z, Z=CH2C6H5, C6H5, C(CH3){double bond, short}CH2] in the gas phase

Carlos J. Marcano B, M. Loroño, Tania Córdova, Gabriel Chuchani

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

3 Citas (Scopus)

Resumen

The theoretical studies on the elimination kinetics of 2-substituted ethyl N,N-dimethylcarbamates [(CH3)2NCOOCH2CH2Z, Z=CH2C6H5, C6H5, C(CH3){double bond, short}CH2] in the gas phase were carried out using the ab initio MP2/6-31G and DFT RMPWP91/6-31G(d,p) levels of theory. These carbamates produce N,N-dimethylcarbamic acid and the corresponding substituted olefin in a rate determining step. On the basis of these calculations, the mechanism appears to be concerted, asynchronous, through a six-membered cyclic transition state structure. The acidity of the benzylic and allylic β-hydrogen is believed to be responsible for faster elimination rates.

Idioma originalInglés
Páginas (desde-hasta)201-204
Número de páginas4
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen764
N.º1-3
DOI
EstadoPublicada - 30 may 2006

Huella

Profundice en los temas de investigación de 'Ab initio and DFT studies on the elimination kinetics 2-substituted ethyl N,N-dimethylcarbamates [(CH<sub>3</sub>)<sub>2</sub>NCOOCH<sub>2</sub>CH<sub>2</sub>Z, Z=CH<sub>2</sub>C<sub>6</sub>H<sub>5</sub>, C<sub>6</sub>H<sub>5</sub>, C(CH<sub>3</sub>){double bond, short}CH<sub>2</sub>] in the gas phase'. En conjunto forman una huella única.

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