Theoretical binding energies of lithium ions to short-chain alcohols

Abstract

The binding energies of lithium ion to methanol, ethanol, n-propanol, i-propanol, n-butanol, i-butanol, s-butanol and t-butanol are calculated using an ab initio molecular orbital method. The calculated enthalpy and Gibbs free energy is in excellent agreement with experimental values reported recently by M.T. Rodgers and P.B. Armentrout [J. Phys. Chem. A 101 (1997) 1238]. Based on our theoretical calculated results, it is recommended that the widely accepted Li+ affinity scale of R.W. Taft, F. Anvia, J.-F. Gal, S. Walsh, M. Capon, M.C. Holmes, K. Hosn, G. Oloumi, R. Vasanwala and S. Yazdani [Pure Appl. Chem. 62 (1990) 17] should decrease by 15±2 kJ mol-1.