Thermal analysis and theoretical study of α-cyclodextrin azomethine [2]-rotaxane formation by semi-empirical method PM3

► The [2]-rotaxane formation has beneficial effects on solubility and thermal properties. ► HyperChem followed by theoretical PM3 method confirms the synthesis of [2]-rotaxane. ► The cavity of α-CD is large enough to fully accommodate inside the triazole molecule. ► Semi-empirical PM3 method indicates the desired blocking effect of pyrene molecules. ► PM3 calculations give results which coincide with the experimental findings.