Abstract
Attempt has been made to explain why different aliphatic quaternary ammonium tribromides (QATBs) show different levels of efficiency in bromination reactions. For this study, tetrabutyl ammonium tribromide (TBATB, [N(C4H9)4]Br3), and cetyl trimethyl ammonium tribromide (CTMATB, [N(CH3)3C16H33]Br3) were used as representative examples. UV–Vis Spectroscopic method was employed to measure the thermodynamic parameters of the reactions. Influence of quaternary ammonium cation on tribromide (Br3−) performance was assessed with the aid of Density Functional Theory (B3LYP/6-311++G(d,p)) by determining the dissociation energy of the QATBs, energies of pairs of their frontier orbitals, which are HOMO and LUMO and calculation of dipole moments.
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