Computational Investigation of β-hydrogen Elimination in the (C2X5)2B(C2H5); X=H, F, Cl, Br Molecules

Abstract

In this paper, the DFT methods were applied at the M06-2X/6–311++G(d,p) levels of theory to investigate the <em>β</em>-hydrogen elimination in the (C₂X₅)₂B(C₂H₅); X=H, F, Cl, Br. It was attempted to show how the electronegativity of halogen affects the barrier height (ΔE^‡) and thermodynamic parameters (ΔG^‡ and ΔH^‡) of this reaction. The Wiberg bond indices were employed to check the progress of the reactions. The synchronicity values of the reactions were determined as well. The kinetic parameters of these reactions were computed in 300-1200 K temperature range. Furthermore, the fitted equations to the gas phase Arrhenius equation were found. Effect of the electronegativity of halogen was exemplified on the kinetic parameters.