Topology and atom labeling of acetone.
Calculated radial distribution functions (RDFs) for O(acetone)–H(water) pair from the ground state (S 0), the lowest triplet state (T 1) and the lowest excited singlet state (S 1) QM/MM simulations of aqueous acetone solution.
Time evolution of solvent effects on the electronic transition energies of aqueous acetone by solute-only QM/MM calculations ( =0) with ωB97X-D functional and different basis sets.
Calculated geometrical parameters and dipole moments μ for acetone in gas phase (by QM optimization) and aqueous solution (by QM PCM optimization or QM/MM simulation).
Electronic absorption and emission energies of acetone in units of eV determined by experiments and QM/MM or PCM calculations.
Calculated geometrical parameters for acetone by QM optimization with different basis sets.
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