Arylpentazoles with surprisingly high kinetic stability
Xiaoxu Bo, Zhiyong Dong, Yi‐hong Ding
Abstract
The more-than-one-century-old arylpentazoles can only be used in situ in generating the pentazole anion due to their unfavourable kinetic stability. We successfully increased the N2-leaving barrier to reach hitherto the highest value of 40.83 kcal mol-1 at the CBS-QB3 level via a newly proposed co-stabilization method, making the broader applications of arylpentazoles feasible.
Topics & Concepts
Kinetic energySeries (stratigraphy)Stability (learning theory)Value (mathematics)ChemistryMathematicsPhysicsComputer scienceStatisticsQuantum mechanicsGeologyMachine learningPaleontologyChemical Reaction MechanismsCatalytic C–H Functionalization MethodsSynthesis and Biological Evaluation