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Propylene oxide ring opening with aniline:a combined experimental and DFT theoretical calculation study

SajadAsadbegi,Manoochehr Farzin,Keyvan Nostarzedegan,Mohammad Ferdosi

The nucleophilic ring opening of epoxides with amines is a famous pathway for the synthesis of â-amino alcohols. In this work, the reaction of propylene oxide with anilinein presence of LiBr as a catalyst without using solvent is reportedand the reaction products characterized by elemental analysis, 1H, 13C NMR, and FT-IR spectroscopy. The molecular geometry of products and intermediates have been calculated by usingdensity functional methods (B3LYP)with 6-311++G(d,p) as basis set. The variation of dipole moments of major product, NBO charges on atoms in the gas phase andthe thermodynamic properties of reactionwere studied.