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Study of 7-azaindole in its first four singlet states
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10.1063/1.1940607
/content/aip/journal/jcp/122/24/10.1063/1.1940607
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/24/10.1063/1.1940607

Figures

Image of Scheme 1.
Scheme 1.

Atom numbering for neutral, protonated, and deprotonated 7-azaindole.

Image of FIG. 1.
FIG. 1.

UV spectrum for 7-azaindole at in the gas phase. in nanometer.

Image of FIG. 2.
FIG. 2.

Magnified UV spectrum for 7-azaindole at in the gas phase in the zone around . in nanometer.

Image of FIG. 3.
FIG. 3.

UV spectrum for 7-azaindole at in perfluoro-n-hezane (pFHx) and decaline (DEC). in nanometer.

Tables

Generic image for table
Table I.

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.

Generic image for table
Table II.

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.

Generic image for table
Table III.

Free protonation energies and deprotonation of some interesting compounds. Calculations are performed at level.

Generic image for table
Table IV.

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 .

Generic image for table
Table V.

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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/content/aip/journal/jcp/122/24/10.1063/1.1940607
2005-07-05
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Study of 7-azaindole in its first four singlet states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/24/10.1063/1.1940607
10.1063/1.1940607
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