Theoretical analysis of the hydrogen bond interaction between acetone and water

The hydrogen bond interaction between acetone and water is investigated at the ab initio MBPT/CC levels using different approximations and basis sets. At the highest level the binding energy is obtained as 5.6 kcal mol(-1). A nalysis of the electron correlation effects shows only a very mild influenc e on the binding energy. Study of the blue shift of the n --> pi* transitio n of acetone in water shows that the hydrogen bond has a great contribution to the total shift. The use of the geometry optimized acetone-water cluste r gives results in excellent but unrealistic agreement with the experimenta l result. The adequacy of using cluster structures and cluster models for s tudying solvent effects is analyzed. (C) 1999 Elsevier Science B.V. All rig hts reserved.