Reaction Dynamics of CN Radicals in Acetonitrile Solutions

We have investigated the solvent-dependence of structural changes along with intersystem crossing of a thermally activated delayed fluorescence (TADF) molecule, 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (o-3CzBN), in toluene, tetrahydrofuran, and acetonitrile solutions using time-resolved infrared (TR-IR) spectroscopy and DFT calculations. We found that the geometries of the S1 and T1 states are very similar in all solvents though the photophysical properties mostly depend on the solvent. In addition, the time-dependent DFT calculations based on these geometries suggested that the thermally activated delayed fluorescence process of o-3CzBN is governed more by the higher-lying excited states than by the structural changes in the excited states.<br>

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A Comparative Study of the Reaction Dynamics of a Model System Using Different Criteria in Parameterizing the Potential Energy Function

10.21236/ada242586 ◽

1991 ◽

Author(s):

Betsy M. Rice ◽

Cary F. Chabalowski ◽

George F. Adams ◽

Richard C. Mowrey ◽

Michael J. Page

Keyword(s):

Potential Energy ◽

Comparative Study ◽

Energy Function ◽

Reaction Dynamics ◽

Potential Energy Function ◽

Model System

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Sixth Conference on Molecular Reaction Dynamics in Condensed Matter

10.21236/ada388601 ◽

2001 ◽

Author(s):

Dana D. Dlott

Keyword(s):

Condensed Matter ◽

Reaction Dynamics ◽

Molecular Reaction

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Study of Ionic Structure and Ion Reaction Dynamics by Cavity Ring-Down Spectroscopy

10.21236/ada421521 ◽

2001 ◽

Author(s):

Richard N. Zare ◽

Marguerite B. Wilbur

Keyword(s):

Reaction Dynamics ◽

Ionic Structure ◽

Cavity Ring Down Spectroscopy ◽

Cavity Ring Down

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Activity Coefficients and Gibbs Energies of Transfer of Tetraalkylammonium Dianilinetetraisothiocyanatochromates(III)

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19941738 ◽

1994 ◽

Vol 59 (8) ◽

pp. 1738-1744

Author(s):

Vladislav Holba

Keyword(s):

Activity Coefficients ◽

Transfer Functions ◽

Butyl Alcohol ◽

Methyl Ethyl ◽

Tetraalkylammonium Ions ◽

Ionic Transfer ◽

Gibbs Energies ◽

Gibbs Energies Of Transfer ◽

Acetonitrile Solutions ◽

Mixed Systems

The solubilities of tetraalkylammonium dianilinetetraisothiocyanatochromates(III) (alkyl = methyl, ethyl, 1-propyl, and 1-butyl) in water, water - methanol, water - tert-butyl alcohol and water - acetonitrile solutions were measured at 25 °C. The results were used to evaluate the activity coefficients and Gibbs energies of transfer of the saturating salts from water to the mixed systems. The Gibbs energies of transfer of the [Cr(C6H5NH2)2(NCS)4]- ion were obtained by means of known ionic transfer functions for the tetraalkylammonium ions based on the TATB assumption.

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