The mechanism of the gas-phase elimination kinetics of the β,γ-unsaturated aldehyde 2,2–dimethyl-3-butenal: a theoretical study

The study on the mechanism of the gas-phase elimination or thermal decomposition kinetics of 2, 2-dimethyl-3-butenal has been carried out by using theoretical calculation at MP2, combined ab initio CBSQB3 and DFT (B3LYP, B3PW91, MPW1PW91, PBEPBE, PBE1PBE, CAMB3LYP, M06, B97d) levels of theory. A goo...

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Autores:

Rodriguez, Andrea
Cartaya, Loriett
Maldonado, Alexis
Marquez Brazon, Edgar Alexander
Mora, Jose R.
Córdova, Tania C.
Chuchani, Gabriel

Tipo de recurso:

Article of journal

Fecha de publicación:

2017

Institución:

Corporación Universidad de la Costa

Repositorio:

REDICUC - Repositorio CUC

Idioma:

eng

OAI Identifier:

oai:repositorio.cuc.edu.co:11323/1653

Acceso en línea:

https://hdl.handle.net/11323/1653
https://doi.org/10.1080/00268976.2017.1310325
https://repositorio.cuc.edu.co/

Palabra clave:

2,2-dimethyl-3-butenal
elimination
kinetic
mechanism
Theoretical calculation

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openAccess

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