Electronic spectroscopy of carbazole and N- and C-substitutedcarbazoles in homogeneous media and in solid matrix

S. M. BONESI, R. ERRA-BALSELLS

JOURNAL OF LUMINESCENCE

Elsevier Science B.V.

Lugar: The Netherlands; Año: 2001 vol. 93 p. 51 - 74

0022-2313

Abstract The dynamic properties of the lowest excited singlet and triplet states in terms of fluorescence and phosphorescence lifetime, tf and tp, fluorescence andphosphorescence quantum yield, ff and fp, for carbazole andN- andC-substituted carbazoles have been measuredin organic solutions of different polarity andin solidmatrix, at 298 andat 77 K, respectively. From these data, the radiative and the radiationless rate constants (k0ftf and tp, fluorescence andphosphorescence quantum yield, ff and fp, for carbazole andN- andC-substituted carbazoles have been measuredin organic solutions of different polarity andin solidmatrix, at 298 andat 77 K, respectively. From these data, the radiative and the radiationless rate constants (k0fk0f ; kisc; k0fkisc; k0f ð77Þ; kiscð77Þ; k0 p and k0 nr) andthe intersystem crossing quantum yield, fisc, were easily derived. Electronic spectra (absorption, fluorescence and phosphorescence emission spectra) of carbazole and carbazole derivatives have been recorded at 298 and at 77K and the solvent andsubstituent effects on the spectroscopic data andon the photophysical rate constant have also been analyzedand goodlinear correlations have been obtained. The values of the HOMO andLUMO energy, the oscillator strength ( f ), the transition dipole (Dm) andthe wavelengths associatedto the electronic transitions, the heat of formation of the carbazoles and the corresponding radical cations (DHf and DHf (RC)) andthe adiabatic ionization potential (Ia) were calculatedby using the semiempirical PM3 andZINDO/S methods andwere comparedwith the spectroscopic and photophysical parameters obtained as well as with the one-electron oxidation potential data (Ep/2) reportedfor the carbazole series. # 2001 Elsevier Science B.V. All rights reserved.77Þ; kiscð77Þ; k0 p and k0 nr) andthe intersystem crossing quantum yield, fisc, were easily derived. Electronic spectra (absorption, fluorescence and phosphorescence emission spectra) of carbazole and carbazole derivatives have been recorded at 298 and at 77K and the solvent andsubstituent effects on the spectroscopic data andon the photophysical rate constant have also been analyzedand goodlinear correlations have been obtained. The values of the HOMO andLUMO energy, the oscillator strength ( f ), the transition dipole (Dm) andthe wavelengths associatedto the electronic transitions, the heat of formation of the carbazoles and the corresponding radical cations (DHf and DHf (RC)) andthe adiabatic ionization potential (Ia) were calculatedby using the semiempirical PM3 andZINDO/S methods andwere comparedwith the spectroscopic and photophysical parameters obtained as well as with the one-electron oxidation potential data (Ep/2) reportedfor the carbazole series. # 2001 Elsevier Science B.V. All rights reserved.and k0 nr) andthe intersystem crossing quantum yield, fisc, were easily derived. Electronic spectra (absorption, fluorescence and phosphorescence emission spectra) of carbazole and carbazole derivatives have been recorded at 298 and at 77K and the solvent andsubstituent effects on the spectroscopic data andon the photophysical rate constant have also been analyzedand goodlinear correlations have been obtained. The values of the HOMO andLUMO energy, the oscillator strength ( f ), the transition dipole (Dm) andthe wavelengths associatedto the electronic transitions, the heat of formation of the carbazoles and the corresponding radical cations (DHf and DHf (RC)) andthe adiabatic ionization potential (Ia) were calculatedby using the semiempirical PM3 andZINDO/S methods andwere comparedwith the spectroscopic and photophysical parameters obtained as well as with the one-electron oxidation potential data (Ep/2) reportedfor the carbazole series. # 2001 Elsevier Science B.V. All rights reserved.) andthe intersystem crossing quantum yield, fisc, were easily derived. Electronic spectra (absorption, fluorescence and phosphorescence emission spectra) of carbazole and carbazole derivatives have been recorded at 298 and at 77K and the solvent andsubstituent effects on the spectroscopic data andon the photophysical rate constant have also been analyzedand goodlinear correlations have been obtained. The values of the HOMO andLUMO energy, the oscillator strength ( f ), the transition dipole (Dm) andthe wavelengths associatedto the electronic transitions, the heat of formation of the carbazoles and the corresponding radical cations (DHf and DHf (RC)) andthe adiabatic ionization potential (Ia) were calculatedby using the semiempirical PM3 andZINDO/S methods andwere comparedwith the spectroscopic and photophysical parameters obtained as well as with the one-electron oxidation potential data (Ep/2) reportedfor the carbazole series. # 2001 Elsevier Science B.V. All rights reserved.fisc, were easily derived. Electronic spectra (absorption, fluorescence and phosphorescence emission spectra) of carbazole and carbazole derivatives have been recorded at 298 and at 77K and the solvent andsubstituent effects on the spectroscopic data andon the photophysical rate constant have also been analyzedand goodlinear correlations have been obtained. The values of the HOMO andLUMO energy, the oscillator strength ( f ), the transition dipole (Dm) andthe wavelengths associatedto the electronic transitions, the heat of formation of the carbazoles and the corresponding radical cations (DHf and DHf (RC)) andthe adiabatic ionization potential (Ia) were calculatedby using the semiempirical PM3 andZINDO/S methods andwere comparedwith the spectroscopic and photophysical parameters obtained as well as with the one-electron oxidation potential data (Ep/2) reportedfor the carbazole series. # 2001 Elsevier Science B.V. All rights reserved.f ), the transition dipole (Dm) andthe wavelengths associatedto the electronic transitions, the heat of formation of the carbazoles and the corresponding radical cations (DHf and DHf (RC)) andthe adiabatic ionization potential (Ia) were calculatedby using the semiempirical PM3 andZINDO/S methods andwere comparedwith the spectroscopic and photophysical parameters obtained as well as with the one-electron oxidation potential data (Ep/2) reportedfor the carbazole series. # 2001 Elsevier Science B.V. All rights reserved.DHf and DHf (RC)) andthe adiabatic ionization potential (Ia) were calculatedby using the semiempirical PM3 andZINDO/S methods andwere comparedwith the spectroscopic and photophysical parameters obtained as well as with the one-electron oxidation potential data (Ep/2) reportedfor the carbazole series. # 2001 Elsevier Science B.V. All rights reserved.Ia) were calculatedby using the semiempirical PM3 andZINDO/S methods andwere comparedwith the spectroscopic and photophysical parameters obtained as well as with the one-electron oxidation potential data (Ep/2) reportedfor the carbazole series. # 2001 Elsevier Science B.V. All rights reserved.Ep/2) reportedfor the carbazole series. # 2001 Elsevier Science B.V. All rights reserved.# 2001 Elsevier Science B.V. All rights reserved. Keywords: Carbazoles; Electronic spectra at 298 K; Electronic spectra at 77 K; ZINDO/S carbazole electronic spectra calculations; ZINDO/S carbazole molecular orbital calculationsCarbazoles; Electronic spectra at 298 K; Electronic spectra at 77 K; ZINDO/S carbazole electronic spectra calculations; ZINDO/S carbazole molecular orbital calculations