Theoretical study of the thermolysis reaction of β-hydroxynitriles in the gas phase

Eduardo Chamorro, Jairo Quijano, Rafael Notario, Claudia Sánchez, Luis A. León, Gabriel Chuchani

Resultado de la investigación: Article

16 Citas (Scopus)

Resumen

A study of the thermolysis reaction of β-hydroxynitriles in the gas phase was presented. The study was conducted at the MP2/6-31G(d) level of theory. Results based on energy and structure data indicated a favorable route of decomposition through a six member transition state compared to four-membered cyclic transition state.

Idioma originalEnglish
Páginas (desde-hasta)618-625
Número de páginas8
PublicaciónInternational Journal of Quantum Chemistry
Volumen91
N.º5
DOI
EstadoPublished - 15 feb 2003

Huella dactilar

Thermolysis
Gases
vapor phases
Decomposition
data structures
routes
decomposition
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Citar esto

Chamorro, Eduardo ; Quijano, Jairo ; Notario, Rafael ; Sánchez, Claudia ; León, Luis A. ; Chuchani, Gabriel. / Theoretical study of the thermolysis reaction of β-hydroxynitriles in the gas phase. En: International Journal of Quantum Chemistry. 2003 ; Vol. 91, N.º 5. pp. 618-625.
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Theoretical study of the thermolysis reaction of β-hydroxynitriles in the gas phase. / Chamorro, Eduardo; Quijano, Jairo; Notario, Rafael; Sánchez, Claudia; León, Luis A.; Chuchani, Gabriel.

En: International Journal of Quantum Chemistry, Vol. 91, N.º 5, 15.02.2003, p. 618-625.

Resultado de la investigación: Article

TY - JOUR

T1 - Theoretical study of the thermolysis reaction of β-hydroxynitriles in the gas phase

AU - Chamorro, Eduardo

AU - Quijano, Jairo

AU - Notario, Rafael

AU - Sánchez, Claudia

AU - León, Luis A.

AU - Chuchani, Gabriel

PY - 2003/2/15

Y1 - 2003/2/15

N2 - A study of the thermolysis reaction of β-hydroxynitriles in the gas phase was presented. The study was conducted at the MP2/6-31G(d) level of theory. Results based on energy and structure data indicated a favorable route of decomposition through a six member transition state compared to four-membered cyclic transition state.

AB - A study of the thermolysis reaction of β-hydroxynitriles in the gas phase was presented. The study was conducted at the MP2/6-31G(d) level of theory. Results based on energy and structure data indicated a favorable route of decomposition through a six member transition state compared to four-membered cyclic transition state.

KW - β-hydroxynitriles

KW - Ab initio computational methods

KW - Reaction mechanisms

KW - Thermolysis reactions

KW - Transition-state structures

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DO - 10.1002/qua.10469

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AN - SCOPUS:0037441047

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

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