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Title: Theoretical binding energies of lithium ions to short-chain alcohols
Authors: Siu, F.M.
Ma, N.L. 
Tsang, C.W.
Issue Date: 22-May-1998
Citation: Siu, F.M.,Ma, N.L.,Tsang, C.W. (1998-05-22). Theoretical binding energies of lithium ions to short-chain alcohols. Chemical Physics Letters 288 (2-4) : 408-412. ScholarBank@NUS Repository.
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.
Source Title: Chemical Physics Letters
ISSN: 00092614
Appears in Collections:Staff Publications

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