A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics

We systematically explore the stability and properties of [B12X11Ng]− adducts resulting from the capture reaction of noble gas atoms (Ng) by anionic [B12X11]− clusters in the ion trap. [B12X11]− can be obtained by stripping one X− ligand off the icosahedral closo-dodecaborate dianion [B12X12]2−. We study the binding of the noble gas atoms He, Ne, Kr, Ar and Xe to [B12X11]− with ligands X = F, Cl, Br, I, CN. While He cannot be captured by these clusters and Ne only binds at low temperatures, the complexes with the heavier Kr, Ar and Xe show appreciable complexation energies and exceed 1 eV at room temperature in the case of [B12(CN)11Xe]−. For the latter three noble gases, we observe a significant charge transfer from the Ng to the icosahedral B12 cage.

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Strong Binding of Noble Gases to [B12X11]˗: A Theoretical Study

10.26434/chemrxiv.14152655.v1 ◽

2021 ◽

Author(s):

Kevin Wöhner ◽

Toshiki Wulf ◽

Nina Vankova ◽

Thomas Heine

Keyword(s):

Charge Transfer ◽

Low Temperatures ◽

Room Temperature ◽

Noble Gases ◽

Theoretical Study ◽

Ion Trap ◽

Noble Gas ◽

Capture Reaction ◽

Strong Binding ◽

The Stability

We systematically explore the stability and properties of [B12X11Ng]− adducts resulting from the capture reaction of noble gas atoms (Ng) by anionic [B12X11]− clusters in the ion trap. [B12X11]− can be obtained by stripping one X− ligand off the icosahedral closo-dodecaborate dianion [B12X12]2−. We study the binding of the noble gas atoms He, Ne, Kr, Ar and Xe to [B12X11]− with ligands X = F, Cl, Br, I, CN. While He cannot be captured by these clusters and Ne only binds at low temperatures, the complexes with the heavier Kr, Ar and Xe show appreciable complexation energies and exceed 1 eV at room temperature in the case of [B12(CN)11Xe]−. For the latter three noble gases, we observe a significant charge transfer from the Ng to the icosahedral B12 cage.

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Theoretical study of Charge Transfer simulation At Fe Metal with Ge and ZnO semiconductors Nano devices material

Energy Procedia ◽

10.1016/j.egypro.2017.07.116 ◽

2017 ◽

Vol 119 ◽

pp. 325-331 ◽

Cited By ~ 1

Author(s):

Hadi J.M. Al-Agealy ◽

Taif Saad Al Maadhede ◽

B. Al Shafaay ◽

Raad H. Mjeed ◽

Ahmed M. Ashweik

Keyword(s):

Charge Transfer ◽

Theoretical Study

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Charge Transfer Complexes of Ketotifen with 2,3-Dichloro-5,6-dicyano-p-benzoquinone and 7,7,8,8-Tetracyanoquodimethane: Spectroscopic Characterization Studies

Molecules ◽

10.3390/molecules26072039 ◽

2021 ◽

Vol 26 (7) ◽

pp. 2039

Author(s):

Gamal A. E. Mostafa ◽

Ahmed Bakheit ◽

Najla AlMasoud ◽

Haitham AlRabiah

Keyword(s):

Charge Transfer ◽

Spectroscopic Characterization ◽

Molar Ratio ◽

Charge Transfer Complexes ◽

Physical Parameters ◽

Spectrophotometric Methods ◽

Theoretical Approaches ◽

The Stability ◽

Ct Complexes

The reactions of ketotifen fumarate (KT) with 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) and 7,7,8,8-tetracyanoquinodimethane (TCNQ) as π acceptors to form charge transfer (CT) complexes were evaluated in this study. Experimental and theoretical approaches, including density function theory (DFT), were used to obtain the comprehensive, reliable, and accurate structure elucidation of the developed CT complexes. The CT complexes (KT-DDQ and KT-TCNQ) were monitored at 485 and 843 nm, respectively, and the calibration curve ranged from 10 to 100 ppm for KT-DDQ and 2.5 to 40 ppm for KT-TCNQ. The spectrophotometric methods were validated for the determination of KT, and the stability of the CT complexes was assessed by studying the corresponding spectroscopic physical parameters. The molar ratio of KT:DDQ and KT:TCNQ was estimated at 1:1 using Job’s method, which was compatible with the results obtained using the Benesi–Hildebrand equation. Using these complexes, the quantitative determination of KT in its dosage form was successful.

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Multifunctional application of PVA-aided Zn–Fe–Mn coupled oxide nanocomposite

Nanoscale Research Letters ◽

10.1186/s11671-020-03464-0 ◽

2021 ◽

Vol 16 (1) ◽

Author(s):

Buzuayehu Abebe ◽

H. C. Ananda Murthy ◽

Enyew Amare Zereffa

Keyword(s):

Charge Transfer ◽

Analytical Techniques ◽

Antibacterial Activities ◽

Poly Vinyl Alcohol ◽

Blue Dye ◽

Ternary Oxide ◽

Gram Positive Bacteria ◽

Transfer Capability ◽

Ft Ir ◽

Synthesized Materials

AbstractZinc oxide (ZnO) is a fascinating semiconductor material with many applications such as adsorption, photocatalysis, sensor, and antibacterial activities. By using a poly (vinyl alcohol) (PVA) polymer as a capping agent and metal oxides (iron and manganese) as a couple, the porous PVA-aided Zn/Fe/Mn ternary oxide nanocomposite material (PTMO-NCM) was synthesized. The thermal, optical, crystallinity, chemical bonding, porosity, morphological, charge transfer properties of the synthesized materials were confirmed by DTG/DSC, UV–Vis-DRS, XRD, FT-IR, BET, SEM-EDAX/TEM-HRTEM-SAED, and CV/EIS/amperometric analytical techniques, respectively. The PTMO-NCM showed an enhanced surface area and charge transfer capability, compared to ZnO. Using the XRD pattern and TEM image analysis, the crystalline size of the materials was confirmed to be in the nanometer range. The porosity and superior charge transfer capabilities of the PTMO-NCM were confirmed from the BET, HRTEM (IFFT)/SAED, and CV/EIS analysis. The adsorption kinetics (adsorption reaction/adsorption diffusion) and adsorption isotherm test confirmed the presence of a chemisorption type of adsorbate/methylene blue dye-adsorbent/PTMO-NCM interaction. The photocatalytic performance was tested on the Congo red and Acid Orange-8 dyes. The superior ascorbic acid sensing capability of the material was understood from CV and amperometric analysis. The noble antibacterial activities of the material were also confirmed on both gram-negative and gram-positive bacteria.

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Interfacing RuO2 with Pt to induce efficient charge transfer from Pt to RuO2 for highly efficient and stable oxygen evolution under acidic media

Journal of Materials Chemistry A ◽

10.1039/d1ta01587g ◽

2021 ◽

Author(s):

Taehyun Kwon ◽

Heesu Yang ◽

Minki Jun ◽

Taekyung Kim ◽

Jinwhan Joo ◽

...

Keyword(s):

Charge Transfer ◽

Oxygen Evolution ◽

Oxygen Evolution Reaction ◽

Acidic Media ◽

Highly Efficient ◽

Efficient Charge ◽

Stable Oxygen ◽

The Stability

The oxygen evolution reaction (OER) requires a large overpotential which undermines the stability of electrocatalysts, typically IrOx or RuOx. RuOx is particularly vulnerable to high overpotential in acidic media, due...

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