Thermochemical properties of  hetero‐atom substituted  cycloalkanes

Researcher: 
Carstensen , Hans-Heinrich
Congress: 
36 Jornadas Nacionales de Ingeniería Química
Participation type: 
Comunicación oral
Other authors: 
M. U. Alzueta
Year: 
2019
Location: 
Zaragoza

CBS-QB3 ab initio calculations of thermochemical properties of cyclic species are presented and the effect of hetero atoms (N,O,P,S) in the ring is investigated by comparison to the corresponding cyclic hydrocarbons.