Atom numbering for neutral, protonated, and deprotonated 7-azaindole.
UV spectrum for 7-azaindole at in the gas phase. in nanometer.
Magnified UV spectrum for 7-azaindole at in the gas phase in the zone around . in nanometer.
UV spectrum for 7-azaindole at in perfluoro-n-hezane (pFHx) and decaline (DEC). in nanometer.
Selected geometrical parameters (bond lengths in angstroms, angles in degrees) for the ground and the first three singlet excited states of 7-azaindole. All structures are true minima at TDDFT/B3LYP level. The second excited state is not planar.
Rotational constants (in megahertz) and dipole moments (in debye) for the four singlet states studied of 7-azaindole. (a) ; (b) B3LYP/TZVP; (c) B3LYP/TZVPP; (d) PBE0/TZVP.
Free protonation energies and deprotonation of some interesting compounds. Calculations are performed at level.
Energies with zero-point correction at level for and states of the neutral, protonated, and deprotonated forms of 7-azaindole. Protonation and deprotonation energies in ( and ) and ( and ) and the corresponding differences with the electronical excitation ( and ). Values in kcal/mol unless indicated. The corresponding acid/base data for the state are the following: and and and .
Electronic transitions evaluated as the difference of electronic energies of the states and including the 0-0 component . Oscillator strength . Data taken from CASPT2 calculations of Ref. 11 are indicated in parentheses. See also text. Note: energy values at , at B3LYP/TZVP , at B3LYP/TZVPP , at PBE0/TZVP . energy values at , at B3LYP/TZVP , at B3LYP/TZVPP , at PBE0/TZVP . energy at . energy at .
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