Solvent effects on the UV (n→π*) and NMR (13C and 17O) spectra of acetone in aqueous solution.: An integrated Car-Parrinello and DFT/PCM approach

The accurate reproduction of ultraviolet and nuclear magnetic resonance spectra of acetone in aqueous solution is used as a test of an integrated computational tool rooted in the density functional theory, the polarizable continuum model, and the Car-Parrinello dynamics. The analysis and solution of several conceptual and practical issues results in a robust and effective approach, which also can be used by nonspecialists and provides a general and powerful complement to experimental techniques.