A DFT study on the kinetics of the thermal decomposition of formaldehyde diperoxide has been performed. According to obtained data, the rate of the decomposition reaction with increasing the temperature is increased. ...

Quantum chemistry calculations have been applied to investigate the kinetics and mechanism

of the hetero-Cope [3,3]-sigmatropic rearrangement of 1-butene thiobenzoate in the gas phase

and different solvents. ...

The energy of several highest occupied and the lowest unoccupied molecular orbital’s title salt was obtained that the highest occupied energy’s is -0.28 and the unoccupied energy’s is -0.126(au). Among the highest occupied ...