The effect of alkyl chain length, methyl to octyl, on the strength of the interaction of anion with the cation in 1-alkyl-3-methylimidazolium chlorides has been studied by ab initio quantum mechanical calculation at ...

In this work, quantum chemistry calculations performed to study the kinetics and thermodynamic parameters of [212]cycloaddition reaction of diethyl azodicarboxylate and ethyl vinyl ether in eighty-three solvents and gas ...

The energy gaps are largely responsible for the chemical and spectroscopic properties of the molecules. LUMO–HOMO energy gap in gaseous phase is accordance to R1>R3>R2. These trend is accordance to experimental ...