Tuning the electronic and optical properties of [26] annulene by electron donor and acceptor groups (push–pull system)

Atyabi, Seyyede Mehrangiz; Shamlouei, Hamid Reza; Roozbahani, Godarz Mohseni; Asgari, Elham

doi:10.1007/s12034-019-2007-x

Cited by 5 publications

(3 citation statements)

References 20 publications

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“…In previously published researches, two [14] annulene and [26] annulene molecules were suggested as photosensitizers and by using the donor and acceptor groups their optical properties were improved [16][17]. Other options with a delocalized π-framework for use as photosensitizers are [5] circulene and [7] circulene molecules, which had been tried to improve their optical properties with electron donor and electron acceptor groups [18][19].…”

Section: Introductionmentioning

confidence: 99%

Improving the Electrical and Optical Properties of C40 Fullerene Using the Donor–Acceptor Groups

2021

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In this research, the C50 fullerene was employed as the source of the π electrons and the electron donor-acceptor groups were used to enhance its optical properties. Considerable enhancement in its electronic and optical property of as the result of donor and acceptor group presence was observed. For instance, in UV-Visible absorption spectrum, the number of absorption lines significantly increase which may be the relaxation of the electronic transition selection rules.Considerably, the substituted forms of C50, has numbers of absorption bands in near infrared region. The BH2-C50-NCH3Li and NO-C50-NCH3Li molecules have superior improvement in optical properties. Finally, the donor and acceptor groups influence on non-linear optical properties (NLO) of C50 were explored and the considerable improvement in NLO properties of C50 was observed which the NLO improvements for BH2-C50-NCH3Li and NO-C50-CH2Li cases is higher than others.

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Section: Introductionmentioning

confidence: 99%

Improving the Electrical and Optical Properties of C40 Fullerene Using the Donor–Acceptor Groups

2021

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“…[7]Circulene is a polycyclic aromatic hydrocarbon (PAH) molecule in which the central heptagonal is surrounded by and fused with seven benzene rings. [14, 18] Annulene was sandwiched between electron donor and acceptors to improve its optical properties 10 . Also, theoretical study was performed on the optical properties of [14, 18] annulenes and the donor and acceptor groups to improve its optical properties 11 .…”

Section: Introductionmentioning

confidence: 99%

“…In this research, the optical properties of [7] circulene was studied. Although several annulene derivatives with a D–π–A system have been developed, 10,11,13 no studies on their optical properties has yet been reported on D–π–A systems based on [7] circulene.…”

Section: Introductionmentioning

confidence: 99%

Push–pull effect to improve the electronic and optical properties of [7] circulene

Dana

Shamlouei

Maleki

et al. 2021

J Chinese Chemical Soc

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In the present research, an electron donor‐acceptor (push‐pull) compound based on [7] circulene was studied using density functional theory (DFT) methods. The electron donor and acceptor units were attached to [7] circulene to improve optical properties. It was demonstrated that the band gap of [7]circulene molecule was lowered in electron donor and acceptor groups' presence, also the CN‐CIR7‐NHLi and CF3‐CIR7‐NHLi molecules have the lowest values of the band gap. It was observed that the optical properties of [7]circulene molecule was improved in the presence of electron donor and acceptor units. Between these units, the ‐CN and ‐CF3 as electron acceptors and ‐NHLi substituents as electron donor groups have higher enhancements on optical properties of circulene which is corresponding to the results obtained for energy gap values. The electric dipole moment (𝜇D) and the charge transfer, the electronic properties, polarizability (α), and first hyperpolarizability (β) values of the investigated molecules have been also computed. The results of this research may be useful in designing new materials applicable as improved photosensitizer and photodynamic therapy. All calculations and analyses are carried out by using DFT and dependent time DFT (TD‐DFT) with the B3LYP/6–311G (d,p) model in the Gaussian 09 software packages.

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Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system)

et al. 2020

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Tuning the electronic and optical properties of [26] annulene by electron donor and acceptor groups (push–pull system)

Cited by 5 publications

References 20 publications

Improving the Electrical and Optical Properties of C40 Fullerene Using the Donor–Acceptor Groups

Improving the Electrical and Optical Properties of C40 Fullerene Using the Donor–Acceptor Groups

Push–pull effect to improve the electronic and optical properties of [7] circulene

Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system)

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