BECAS
MONASCAL RODRÍGUEZ Yeljair Enrique
congresos y reuniones científicas
Título:
Exploring the potential energy surface of the thermal isomerization of cyclopropane in the presence of hydrogen bromide
Autor/es:
MONASCAL, YELJAIR; BADENES, MARÍA PAULA
Reunión:
Congreso; LatinXChem 2021; 2021
Institución organizadora:
LatinXChem
Resumen:
It is well known that many high-temperature gas-phase reactions show a marked decrease in their activation energies in the presence of hydrogen halides, especially HCl and HBr. However, some aspects related to their reaction mechanisms are still unclear. This work presents a theoretical analysis of the reaction pathways and thermochemistry of the thermal isomerization of cyclopropane to propene in the presence of hydrogen bromide by means of DFT and high-level composite methods calculations.
