A theoretical study on charge transport of dithiolene nickel complexes

2016 ◽  
Vol 18 (8) ◽  
pp. 6259-6267 ◽  
Author(s):  
Vu Thi Thu Huong ◽  
Truong Ba Tai ◽  
Minh Tho Nguyen
Keyword(s):  
Charge Transport ◽  
Theoretical Study ◽  
Nickel Complexes ◽  
Dft Methods ◽  
Chemical Structures

The effect of chemical structures on the charge transport characteristics of dithiophene nickel complexes was studied using DFT and NEGF-DFT methods.

scholarly journals Theoretical Study of the Reaction of Formation of Some Free Phosphines by Stereoselective Hydrophosphination through DFT Method

2018 ◽  
pp. 1-10
Author(s):  
Kouadio Valery Bohoussou ◽  
Anoubilé Bénié ◽  
Mamadou Guy-Richard Koné ◽  
N’guessan Yao Silvère Diki ◽  
Kafoumba Bamba ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Chemical Reactivity ◽  
Dft Method ◽  
Trans Form ◽  
Dft Methods ◽  
Activation Barriers ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors ◽  
Theoretical Results ◽  
Cis Isomer

In this work the formation of vinylphosphines was studied through the hydrophosphination reaction. The study aims to rationalize the stereoselectivity of these compounds using quantum DFT methods. This theoretical study of chemical reactivity was conducted at B3LYP/6-311 + G (d, p) level. Global chemical reactivity descriptors, stationary point energies and activation barriers were examined to foretell the relative stability of the stereoisomers formed. The various results obtained have revealed that the addition of arylphosphine to dihalogenoacetylene is stereospecific. The Trans form of vinylphosphines is more stable than the Cis form, when the substituent on phosphorus generates less or no π-conjugations. On the other hand, the Cis isomer is predominant when the aryl radical favors more π-conjugations. The theoretical results obtained are in agreement with the experimental results.

Acrylate Formation from CO2 and Ethylene Mediated by Nickel Complexes: A Theoretical Study

2014 ◽  
Vol 33 (14) ◽  
pp. 3657-3668 ◽  
Author(s):  
Philipp N. Plessow ◽  
Ansgar Schäfer ◽  
Michael Limbach ◽  
Peter Hofmann
Keyword(s):  
Theoretical Study ◽  
Nickel Complexes

scholarly journals UV–Vis Absorption Properties of New Aromatic Imines and Their Compositions with Poly({4,8-bis[(2-Ethylhexyl)oxy]Benzo[1,2-b:4,5-b′]Dithiophene-2,6-diyl}{3-Fluoro-2-[(2-Ethylhexyl)Carbonyl]Thieno[3,4-b]Thiophenediyl})

Materials ◽  
2019 ◽  
Vol 12 (24) ◽  
pp. 4191 ◽  
Author(s):  
Agnieszka Gonciarz ◽  
Robert Pich ◽  
Krzysztof Artur Bogdanowicz ◽  
Beata Jewloszewicz ◽  
Wojciech Przybył ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Bulk Heterojunction ◽  
Theoretical Calculations ◽  
Dft Methods ◽  
Functional Theory ◽  
Chemical Structures ◽  
Vis Spectroscopy ◽  
Aromatic Imines

In this paper, four new aromatic imines containing at least one thiazole-based heterocycle were analyzed in detail by UV–Vis spectroscopy, taking into consideration their chemical structures and interactions with PTB7, a known polymeric electron donor widely used in bulk heterojunction organic solar cells. It is demonstrated that the absorption spectra of the investigated active compositions can be modified not only by changing the chemical structure of imine, but also via formulations with PTB7. For all investigated imines and PTB7:imine compositions, calibration curves were obtained in order to find the optimum concentration in the composition with PTB7 for expansion and optimization of absorption spectra. All imines and PTB7:imine compositions were investigated in 1,2-dichlorobenzene by UV–Vis spectroscopy in various concentrations, monitoring the changes in the π–π* and n–π* transitions. With increasing imine concentrations, we did not observe changes in absorption maxima, while with increasing imine concentrations, a hypochromic effect was observed. Finally, we could conclude that all investigated compositions exhibited wide absorptions of up to 800 nm and isosbestic points in the range of 440–540 nm, confirming changes in the macromolecular organization of the tested compounds. The theoretical calculations of their vibration spectra (FTIR) and LUMO–HOMO levels by Density Functional Theory (DFT) methods are also provided. Finally, IR thermal images were measured for organic devices based on imines and the imine:PTB7 composite.

A theoretical study on a series of polycyclic conjugated hydrocarbons—dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity

2019 ◽  
Vol 7 (22) ◽  
pp. 6721-6727
Author(s):  
Hang Yin ◽  
Daoyuan Zheng ◽  
Yan Qiao ◽  
Xiaofang Chen
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Study ◽  
Energy Gap ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons

A multi-dimensional relationship founded on the targeted [N] number, the energy gap (Eg) and the aromatic degree was constructed for predicting cyclobutadienoid-containing dinaphthobenzo[1,2:4,5]dicyclobutadienes (DNBDCs) with better charge transport properties.

A theoretical study on the binding and electrolytic splitting of hydrogen fluoride on Ni(111) and Ni(211)

2020 ◽  
Vol 22 (8) ◽  
pp. 4407-4415
Author(s):  
Stefan Mattsson ◽  
Beate Paulus
Keyword(s):  
Hydrogen Fluoride ◽  
Theoretical Study ◽  
Dft Methods ◽  
Electrolyte Interface ◽  
Anhydrous Hydrogen Fluoride

Anhydrous hydrogen fluoride (HF) is electrochemically activated on Ni electrodes in the Simons process. We study the electrode/electrolyte interface using DFT methods and find the splitting of HF to be exothermic even at low cell potentials.

Theoretical study of the adsorption of isobutane over H-mordenite zeolite by ab initio and DFT methods

2003 ◽  
Vol 200 (1-2) ◽  
pp. 205-212 ◽  
Author(s):  
L.A Garcı́a-Serrano ◽  
C.A Flores-Sandoval ◽  
I.P Zaragoza
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Dft Methods ◽  
Ab Initio And Dft

Ambipolar charge-transport properties in 4,10-dihalogenated anthanthrone crystals: a theoretical study

2015 ◽  
Vol 3 (9) ◽  
pp. 1913-1921 ◽  
Author(s):  
Zeyi Tu ◽  
Xuri Huang ◽  
Yuanping Yi
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Study

Good ambipolar charge-transport characteristics have been revealed for the halogenated anthanthrone crystals by DFT and MD calculations.

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