Low-Lying Electronic States, Spectroscopy, and Photophysics of Linear Para Acenequinones

Itoh, Takaò

doi:10.1021/cr00039a004

Cited by 93 publications

(80 citation statements)

References 31 publications

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“…Such a common chemical impurity of Pc belongs to the family of linear para-quinones used as industrial dyes and pigments. PQ thin films have been less investigated with respect to the well known properties of the bulk crystal phase [17][18][19] and there are not many literature data concerning their structural, electronic, morphological and optical properties [20][21][22][23][24][25][26][27][28]. The growing interest around PQ is due not only to its effects as impurity in Pentacene-based devices, but also to its possible application in the field of organic heterostructures (PQ/Pc) [20], in UV detectors [21,22], as gate dielectric in single crystal Pc transistors [25] and for the functionalization of gold contacts in organic thin film transistors [28].…”

Section: Introductionmentioning

confidence: 99%

3D island growth of 6,13 Pentacenequinone on silicon oxide and gold

Parisse

Bussolotti

Passacantando

et al. 2010

Journal of Non-Crystalline Solids

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Section: Introductionmentioning

confidence: 99%

3D island growth of 6,13 Pentacenequinone on silicon oxide and gold

Parisse

Bussolotti

Passacantando

et al. 2010

Journal of Non-Crystalline Solids

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“…Its electronic spectrum has been the subject of numerous investigations since the 1920's, when the first quantitative study in the vapor phase and in several liquid solutions was carried out. 5 A detailed knowledge of the nature and ordering of its excited states is required for the understanding of its photophysics 6 and photochemistry. 7 Analyses of the absorption and emission spectra in a large variety of environments ͑in the vapor phase, in pure and mixed crystals, in solid rare gas hosts, in rigid glasses, etc.͒, as well as excitation spectra in a supersonic jet, are now available.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of the electronic spectrum of p -benzoquinone

Pou-Amérigo

Merchán

Ortı́

1999

The Journal of Chemical Physics

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Articles you may be interested inA benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction methodThe electronic excited states of p-benzoquinone have been studied using multiconfigurational second-order perturbation theory ͑CASPT2͒ and extended atomic natural orbital ͑ANO͒ basis sets. The calculation of the singlet-singlet and singlet-triplet transition energies comprises 19 valence singlet excited states, 4 valence triplet states, and the singlet 3s,3p, and 3d members of the Rydberg series converging to the first four ionization limits. The computed vertical excitation energies are found to be in agreement with the available experimental data. Conclusive assignments to both valence and Rydberg states have been performed. The main features of the electronic spectrum correspond to the * 1 1 A g →1 1 B 1u and * 1 1 A g →3 1 B 1u transitions, computed to be at 5.15 and 7.08 eV, respectively. Assignments of the observed low-energy Rydberg bands have been proposed: An n→3p transition for the sharp absorption located at ca. 7.4 eV and two n→3d and →3s transitions for the broad band observed at ca. 7.8 eV. The lowest triplet state is computed to be an n* 3 B 1g state, in agreement with the experimental evidence.

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“…One example is ubiquinone, which is the final electron acceptor in photosynthesis [1]. BQ and substituted benzoquinone species have since long been subject of experimental [2][3][4][5][6] and theoretical [7][8][9][10] investigations (the references given here are the most relevant for this paper). The complete work on BQ until 1995 is reviewed in Ref.…”

Section: Introductionmentioning

confidence: 99%

“…The complete work on BQ until 1995 is reviewed in Ref. [6] and more recently reinvestigated and updated in a very detailed and critical way in Ref. [10].…”

Section: Introductionmentioning

confidence: 99%

Direct Access to the Dipole-Forbidden n π ^∗ T ₁ State of p-Benzoquinone by Photodetachment Photoelectron Spectroscopy

Siegert

Vogeler

Weinkauf³

2011

Zeitschrift Für Physikalische Chemie

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In this work we show that photodetachment photoelectron (PD-PE) spectroscopy on radical anions allows direct access to dark states, such as dipole-forbidden nπ * triplet and singlet states. p-benzoquinone (BQ) was chosen as model molecule because it is experimentally and theoretically well investigated and its lowest electronic states are electric dipole-forbidden nπ * triplet and singlet states. Because of the high density of electronic states we observe a dense structure with many transitions in our PD-PE spectrum. We identify the first peak at 2.3 eV above the S 0 onset as the T 1 state origin, in good agreement with previous data. We are not able to resolve the splitting between the states T 1 (1 3 B 1g ) and T 2 (1 3 A u ) as well as the corresponding S 1 (1 1 A u ) and S 2 (1 1 B 1g ) states, but perform a tentative assignment of the singlet-triplet splitting on the basis of literature data. The fact that the spectral features in our PD-PE spectrum cover a broad energy range is taken as a strong experimental evidence for the presence of the T 3 ππ * state, which has been predicted to lie in this energy range. Our investigations on BQ show that in principle, by starting spectroscopy in radical anions most of the selection rules, valid in neutral BQ molecules, can be circumvented and nπ * states, triplet states and other dipole-forbidden states become directly accessible with bright intensity. Much higher electron energy resolution is required to allow unambiguous assignments and make PD-PES of radical anions a valuable method for the spectroscopy dark states of neutral closed-shell molecules.

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Low-Lying Electronic States, Spectroscopy, and Photophysics of Linear Para Acenequinones

Cited by 93 publications

References 31 publications

3D island growth of 6,13 Pentacenequinone on silicon oxide and gold

3D island growth of 6,13 Pentacenequinone on silicon oxide and gold

Theoretical study of the electronic spectrum of p -benzoquinone

Direct Access to the Dipole-Forbidden n π ^∗ T ₁ State of p-Benzoquinone by Photodetachment Photoelectron Spectroscopy

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Low-Lying Electronic States, Spectroscopy, and Photophysics of Linear Para Acenequinones

Cited by 93 publications

References 31 publications

3D island growth of 6,13 Pentacenequinone on silicon oxide and gold

3D island growth of 6,13 Pentacenequinone on silicon oxide and gold

Theoretical study of the electronic spectrum of p -benzoquinone

Direct Access to the Dipole-Forbidden n π ∗ T 1 State of p-Benzoquinone by Photodetachment Photoelectron Spectroscopy

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Direct Access to the Dipole-Forbidden n π ^∗ T ₁ State of p-Benzoquinone by Photodetachment Photoelectron Spectroscopy