Theoretical study of the mechanism of 2,5-diketopiperazine formation during pyrolysis of proline
- Authors
- Cervantes Velásquez, Cristian
- Format
- MasterThesis
- Status
- publishedVersion
- Description
The mechanism of formation of 2,5-diketopiperazine upon pyrolysis of proline at 300ºC was theoretically studied by means of DFT calculations (wB97XD/6-311g(d,p)). All transition states and minimum energy structures involved were optimized, and thermodynamic parameters were theoretically estimated...
El mecanismo de formación de 2,5-dicetopiperazina tras la pirólisis de prolina a 300ºC se estudió teóricamente mediante cálculos de DFT (wB97XD / 6-311g (d, p)). Todos los estados de transición y las estructuras de energía mínima involucradas se optimizaron, y los parámetros termodinámicos se estimaron teóricamente ...
- Publication Year
- 2018
- Language
- Topic
- Química -- Pirólisis -- Tesis y disertaciones académicas.
alencia (Química teórica)
Ciencias
Quimica
- Repository
- Repositorio Universidad San Francisco de Quito
- Get full text
- http://repositorio.usfq.edu.ec/handle/23000/7840
- Rights
- openAccess
- License
- http://creativecommons.org/licenses/by-nc-sa/3.0/ec/