Charge-transfer interaction of dithienyls and cyclopentadithiophenes with 1,3,5-trinitrobenzene (TNB)

Kraak, A.; Wynberg, Hans

doi:10.1016/s0040-4020(01)92595-5

Cited by 21 publications

(5 citation statements)

References 13 publications

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“…When taking into account this difference, the band gap values obtained are close to the experimental data for the octamer. The value of the octamer's 8T and 8TOC band gap (2.22 eV and 1.93 eV, resp., after correction) is in accordance with that measured experimentally for polythiophene, 2.0-2.3 eV [30,31], and that for poly(4,4 -dimethylbithiophene (8TOC (TT))) was estimated to be 1.6 eV [23]. The octamer seems to be a useful model to obtain a better understanding of the electronic properties of the polymeric system.…”

Section: And Figures 2 and 3)supporting

confidence: 88%

DFT Study of Polythiophene Energy Band Gap and Substitution Effects

Bouzzine¹,

Salgado-Morán

Hamidi³

et al. 2015

Journal of Chemistry

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Polythiophene (PTh) and its derivatives are polymer-based materials with aπ-conjugation framework. PTh is a useful photoelectric material and can be used in organic semiconductor devices, such as PLED, OLED, and solar cells. Their properties are based on molecular structure; the derivatives contain different substitutes in the 3 and 5 positions, such as electron-donating or electron-withdrawing groups. All molecular geometries were optimized at B3LYP/6-31G(d,p) level of theory. The energy gap (Egap) between the HOMO and LUMO levels is related to theπ-conjugation in the PTh polymer backbone. In this study, the DFT calculations were performed for the nonsubstituted and 3,5-substituted variants to investigate the stability geometries and electrical properties. The theoretical calculations show that the substituted forms are stable, have lowEgap, and are in good agreement with the experimental observations.

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Section: And Figures 2 and 3)supporting

confidence: 88%

DFT Study of Polythiophene Energy Band Gap and Substitution Effects

Bouzzine¹,

Salgado-Morán

Hamidi³

et al. 2015

Journal of Chemistry

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“…Comparison between experimental and theoretical IEs for Py monomers 29 and Th monomers 30 and dimers 31 shows that IEs are reasonably well predicted at HF level using Koopman's theorem.…”

Section: Electronic Propertiesmentioning

confidence: 81%

Influence of building block aromaticity in the determination of electronic properties of five-membered heterocyclic oligomers

Delaere

Nguyen

Vanquickenborne

2002

Phys. Chem. Chem. Phys.

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“…C = CH 3 CN solvent . (fundamental gap) UPS/PD-PES = difference between experimental IP and EA. ,,, (polymer data). References and .…”

Section: Results and Discussionmentioning

confidence: 99%

Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory

Sun

Autschbach

2014

J. Chem. Theory Comput.

152

169

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In varying contexts, the terms "energy gap" (energy difference) or "band gap" may refer to different experimentally observable quantities or to calculated values that may or may not represent observable quantities. This work discusses various issues related to calculations of electronic energy gaps for organic π-conjugated oligomers and linear polymers by density functional theory (DFT). Numerical examples are provided, juxtaposing systematic versus fortuitous agreement of orbital energy gaps with observable fundamental (ionization vs electron attachment) or optical (electronic excitation) energy gaps. Successful applications of DFT using nonempirically tuned hybrid density functionals with range-separated exchange (RSE) for calculations of optical gaps, fundamental gaps, and electron attachment/detachment energies are demonstrated. The extent of "charge-transfer like" character in the longest-wavelength singlet electronic excitations is investigated.

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Charge-transfer interaction of dithienyls and cyclopentadithiophenes with 1,3,5-trinitrobenzene (TNB)

Cited by 21 publications

References 13 publications

DFT Study of Polythiophene Energy Band Gap and Substitution Effects

DFT Study of Polythiophene Energy Band Gap and Substitution Effects

Influence of building block aromaticity in the determination of electronic properties of five-membered heterocyclic oligomers

Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory

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