Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study

The gas‐phase elimination reaction of ethyl (5‐cyanomethyl‐1,3,4‐thiadiazol‐2‐yl)carbamate has been studied computationally at the MP2/6–31++G(2d,p) level of theory. The values of the activation parameters and rate constants for the thermal decomposition were evaluated over a temperature range from...

Full description

Autores:

Tipo de recurso:

Fecha de publicación:

2015

Institución:

Universidad de Medellín

Repositorio:

Repositorio UDEM

Idioma:

eng

OAI Identifier:

oai:repository.udem.edu.co:11407/2285

Acceso en línea:

http://hdl.handle.net/11407/2285

Palabra clave:

Carbon
Carbon dioxide
Carboxylation
Chemical reactions
Computation theory
Ethylene
Gases
Radioactivity logging
Rate constants
Reaction kinetics
Temperature distribution
1 ,3 ,4-thiadiazole
Activation parameter
Arrhenius expressions
Computational studies
Cyclic transitions
Gas-phase elimination
Intrinsic reaction coordinate calculations
Temperature dependence
Thermal logging

Rights

restrictedAccess

License

http://purl.org/coar/access_right/c_16ec