• Index page
  • Información de interés
  • Login
  • Communities & Collections
  • Language
    Englishespañolportuguês (Brasil)
View Item 
  •   Redicuc Home
  • Producción científica y académica
  • Artículos científicos
  • View Item
  •   Redicuc Home
  • Producción científica y académica
  • Artículos científicos
  • View Item
Universidad de la Costa, CUC. Calle 58 # 55 - 66. Barranquilla, Colombia. 336 22 00. repositorioredicuc@cuc.edu.co. Corporación Universidad de la Costa.

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

Thumbnail
View/Open
The mechanism of the gas-phase elimination kinetics of the (359.0Kb)
Date
2017-03-15
Author
Rodriguez, Andrea
Cartaya, Loriett
Maldonado, Alexis
Marquez Brazon, Edgar Alexander
Mora, Jose R.
Córdova, Tania C.
Chuchani, Gabriel
Metadata
Show full item record
BASE GoogleScholar
Compartir:


Impacto

URI: http://hdl.handle.net/11323/1653
Citar con DOI: https://doi.org/10.1080/00268976.2017.1310325

Abstract

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 good reasonable agreement between experimental and calculated parameters was obtained by using CAMB3LYP/6-311G(d,pd) calculations. The contrasted calculated parameters against experimental values suggested decarbonylation reaction to proceed through a concerted five-membered cyclic transition state type of mechanism, involving the hydrogen transfer from the carbonyl carbon to the gamma carbon, consistent with observed kinetic isotope effect. The breaking of alpha carbon–carbonyl carbon bond to produce carbon monoxide is 50% advanced in the transition state. The reaction mechanism may be described as a concerted moderately non-synchronous process. Examination of the Atoms in Molecules (AIM) analysis of electron density supports the suggested mechanism.
Collections
  • Artículos científicos

Browse

All of RedicucCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

Login

Compartir en

Universidad de la Costa, CUC

  • Calle 58 # 55 - 66. Barranquilla, Colombia

  • 336 22 00

  • repositorioredicuc@cuc.edu.co

Corporación Universidad de la Costa CUC, Personería Jurídica con Resolución No. 352 del 23 de abril de 1971 y reconocida como Universidad mediante resolución 3235 del 28 de marzo de 2012 expedida por el MEN. Institución de Educación Superior sujeta a inspección y vigilancia por el Ministerio de Educación Nacional.

Enlaces institucionales:

  • Universidad de la Costa
  • Biblioteca
  • Catálogo bibliográfico
  • Recuperador Primo

Universidad de la Costa CUC.
Politica de Protección de Datos.