Theoretical analysis of the hydrogen bond interaction between acetone and water

摘要

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.