Is There a Favorite Isomer for Hydrogen-Bonded Methanol in Water?
نویسندگان
چکیده
Sequential Monte Carlo/Quantum Mechanical calculations of the interaction energy of hydrogen-bonded methanol in liquid water gives the same result for methanol acting either as the proton donor or the proton acceptor. For the complex-optimized cases methanol acting as the proton acceptor, CH3HO· · ·H2O, is more stable than the proton donor, CH3OH· · ·OH2, by ∼ 0.5 kcal/mol. In the case of methanol in liquid water, at room temperature, statistically converged results, using counterpoise corrected MP2/aug-cc-pVDZ calculations, leads to the same binding energy in both cases.
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