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). Analysis of the electron correlation effects shows only a very mild influence on the binding energy. Study of the blue shift of the n --> pi* transition 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 cluster gives results in excellent but unrealistic agreement with the experimental result. The adequacy of using cluster structures and cluster models for studying solvent effects is analyzed. (C) 1999 Elsevier Science B.V. All rights reserved.