Abstract
| - We have calculated the enthalpies of hydrogenation, isomerization, and formation in the gaseous state (ΔhydH,298ΔisomH,298 and ΔfH298) of cyclopentenes, bicyclo[3.3.0]octenes, and triquinacenes by the G3(MP2) procedure.Comparison with combustion and hydrogenation thermochemical results shows that agreement between G3(MP2) calculations and experiment remains well within the target interval of 1 to 2 kcal mol-1 for thosecases in which experimental results exist. The sole exception is our earlier study on the hydrogenation oftriquinacene to perhydrotriquinacene, which deviates from both calculation and a more recent combustionstudy.
|