The detailed electronic structure, spectroscopic features, and reactivity of dimethylanisoles

Kose, Etem

doi:10.1016/j.molstruc.2020.129517

Cited by 5 publications

(3 citation statements)

References 67 publications

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“…As shown in Figure 3c, for the pristine 4‐MeO‐PEAI, the signals at 1262 and 1246 cm −1 correspond to the stretching vibration of CO bonds. [ 28,29 ] Significantly, a clear shift of these CO characteristic peaks is observed in the spectra of both PbI 2 and perovskite films with 4‐MeO‐PEAI treatment. It preliminary confirms that the oxygen atom in 4‐MeO‐PEA + can interact with the uncoordinated Pb 2+ in the perovskite films.…”

Section: Resultsmentioning

confidence: 96%

Methoxy Functionalization of Phenethylammonium Ligand for Efficient Perovskite Light‐Emitting Diodes

Sun

Liang

Ngai

et al. 2023

Advanced Optical Materials

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Although the electroluminescent performances of perovskite light‐emitting diodes (PeLEDs) are continuously improved through defect management strategies, the complicated design of passivation ligands brings great challenges to the rational defect‐annihilation process. Herein, considering the bonding strength with uncoordinated Pb2+, the methoxy group with strong electron donating ability is introduced to commonly used phenethylammonium ligand as an efficient additive, namely 4‐methoxy‐phenethylammonium iodide (4‐MeO‐PEAI), to facilitate passivation process in perovskite light‐emitting materials. It is demonstrated that the 4‐MeO‐PEAI agent substantially increases the crystal orientation, enlarges the crystalline grain size, and mitigates the deep‐level trap centers through strong bonding between the methoxy group with unpaired Pb2+ ions. The external quantum efficiencyvalue of the PeLEDs with optimized passivation reaches a maximum of 21.6%, with an emission peak of 790 nm. In addition, a nearly threefold increase of the operational half‐lifetime T50 of the 4‐MeO‐PEAI‐mediated devices is observed as compared to the reference sample. Further theoretical calculation results suggest that the adhesion of the ligands on perovskite surface via vacancies leads to an increased dissociation barrier of perovskite; thus, ameliorating the degradation of the PeLEDs under electric field. The findings provide an effective design strategy of the passivation agents to produce high‐performance perovskite‐based optoelectronics devices.

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Section: Resultsmentioning

confidence: 96%

Methoxy Functionalization of Phenethylammonium Ligand for Efficient Perovskite Light‐Emitting Diodes

Sun

Liang

Ngai

et al. 2023

Advanced Optical Materials

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“…The first one represents the ability of the molecule to donate electrons, while the second one means the molecule's nature to accept electrons. Moreover, the relative stability of a compound is reflected by the energy gap, which is the absolute difference between HOMO and LUMO energies, expressed as ΔE Gap =| E HOMO –E LUMO | [66,69] …”

Section: Resultsmentioning

confidence: 99%

“…Moreover, the relative stability of a compound is reflected by the energy gap, which is the absolute difference between HOMO and LUMO energies, expressed as ΔE Gap = j E HOMO -E LUMO j . [66,69] The energy gap of the compounds under study fall within the range of 3.482-4.722 eV. Compound 4 has the highest energy gap, indicating that it is the most stable molecule with low chemical reactivity.…”

Section: The Global Descriptors and Frontier Molecular Orbitals (Fmos)mentioning

confidence: 96%

Chemical Characterization, DNA‐Damage Protection, Antiproliferative Activity and in Silico Studies of the Essential Oils from Perralderia coronopifolia Coss.**

Boussaha,

Lassed,

Abdelwahab

et al. 2023

Chemistry & Biodiversity

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In this study, for the first time, we analyzed the chemical composition of essential oils (EOs) steam‐distilled from the flowers and leaves of Perralderia coronopifolia by GC‐FID/MS. The objective was to explore new anticancer and antioxidant bioactive substances and understand their mechanisms of action through the use of plant‐derived natural products. The major chemical components characterizing the EOs were cis‐chrysanthenyl acetate 1, 6‐oxocyclonerolidol 2, cis‐8‐acetoxychrysanthenyl acetate 3, and 6α‐hydroxycyclonerolidol 4, respectively. Furthermore, the EOs inhibited cell proliferation in HeLa (human cervix carcinoma) and PC3 (human prostate cancer) cells and protected plasmid DNA from oxidative damage caused by UV‐photolyzed H2O2. Employing a molecular docking study, we elucidated the main compounds′ inhibition mechanisms. Consequently, the antitumor activity could be related to the inhibitory property of compound 3 against CDC25B phosphatase. The evaluation of ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties and the density functional theory (DFT) calculations of the major compounds, especially compound 3, offer potential insights for designing and developing new cancer drug candidates. In conclusion, our study provides a framework for future research and development in the field by establishing a scientific foundation for the use of Perralderia coronopifolia essential oils as a prospective source of antioxidant and anticancer agents.

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Anionic dependency of electronic and nonlinear optical properties of ionic liquids

Bardak

Karaca

et al. 2022

Journal of Molecular Liquids

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The detailed electronic structure, spectroscopic features, and reactivity of dimethylanisoles

Cited by 5 publications

References 67 publications

Methoxy Functionalization of Phenethylammonium Ligand for Efficient Perovskite Light‐Emitting Diodes

Methoxy Functionalization of Phenethylammonium Ligand for Efficient Perovskite Light‐Emitting Diodes

Chemical Characterization, DNA‐Damage Protection, Antiproliferative Activity and in Silico Studies of the Essential Oils from Perralderia coronopifolia Coss.**

Anionic dependency of electronic and nonlinear optical properties of ionic liquids

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