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.
Áreas temáticas de ASJC Scopus
- Óptica y física atómica y molecular
- Física de la materia condensada
- Química física y teórica