(a) enol and (b) keto isomers of ortho-hydroxybenzaldehyde (OHBA): carbon (cyan), oxygen (red), and hydrogen (white) atoms.
Scheme of the RISM-TDDFT computation.
(a) Solution-phase free energy (solid) and gas-phase potential energy (dashed) curves along the proton-transfer reaction coordinate: nπ* (red) and ππ* (blue) states. (b) RISM-TD-B3LYP/cc-pVDZ free energy profiles: corrected (solid) and uncorrected (dotted).
Selected geometric parameters of acetone optimized at the (TD-)B3LYP/cc-pVDZ level. Bond lengths are given in angstroms (Å), angles in degrees (°), and dipole moments in Debye (D). a
Vertical transition energies (eV) of acetone in vacuum and aqueous solution.
Vertical transition energies (eV) of OHBA in gas and acetonitrile solvent obtained by (TD-)B3LYP/cc-pVDZ. a
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