Density functional theory study on the structural, reactivity, and electronic properties of all mono-, di-, tri-, tetra-, and penta-fluoroanilines as monomers for conducting polymers

2012 ◽  
Vol 90 (10) ◽  
pp. 902-914 ◽  
Author(s):  
Hossein Shirani Il Beigi
Keyword(s):  
Density Functional Theory ◽  
Conducting Polymers ◽  
Structural Properties ◽  
Density Functional ◽  
Dipole Moments ◽  
Radical Cations ◽  
The Other ◽  
Functional Theory ◽  
Density Distributions ◽  
Electric Polarizabilities

Electrical and structural properties of mono-, di-, tri-, tetra-, and penta-fluoroanilines as candidate monomers for new conducting polymers have been investigated using hybrid density functional theory (B3LYP/6–311+G**) based methods. The effects of the number and position of the fluorine atoms on the electrical and structural properties of fluoroanilines and their radical cations have also been investigated. The values of the vibrational frequencies, charge and spin-density distributions, ionization potentials, dipole moments, electric polarizabilities, HOMO-LUMO gaps, and the NICS values of these compounds have been calculated and analyzed as well. The results showed that the double bonds in 2-fluoroaniline and 2,5-difluoroaniline are more delocalized compared with other fluoroanilines; therefore, these molecules have the most aptitude for the electropolymerization reactions. The frequency analysis showed that the electrochemical stability of 2-fluoroaniline is greater than the other fluoroanilines. Also, this molecule possesses the largest NICS value compared to the other fluoroanilines. Consequently, 2-fluoroaniline has the largest ring current and the highest conductivity among all other monomers. Based on the results obtained, 2-fluoroaniline and 2,5-difluoroaniline are the best candidate monomers among all fluoroanilines for the synthesis of corresponding conducting polymers.

scholarly journals Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1947
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Vapor Phase ◽  
Density Functional ◽  
Computational Study ◽  
Geometry Optimization ◽  
The Other ◽  
Functional Theory ◽  
Electron Spectra

After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.

scholarly journals Active binary switching of soft colloids: stability and structural properties

Soft Matter ◽  
2021 ◽  
Author(s):  
Michael Bley ◽  
Joachim Dzubiella ◽  
Arturo Moncho Jorda
Keyword(s):  
Density Functional Theory ◽  
Phase Behavior ◽  
Structural Properties ◽  
Brownian Dynamics ◽  
Density Functional ◽  
Equilibrium Structure ◽  
Functional Theory ◽  
Binary Switching ◽  
Soft Colloids ◽  
Non Equilibrium

We employ reactive dynamical density functional theory (R-DDFT) and reactive Brownian dynamics (R-BD) simulations to study the non-equilibrium structure and phase behavior of an active dispersion of soft Gaussian colloids...

Global minima and structural properties of Au-Fe nanoalloys from a Mexican Enhanced Genetic Algorithm-based Density Functional Theory

2021 ◽  
pp. 138675
Author(s):  
Manal Abed Mohammed ◽  
Heider A. Abdulhussein ◽  
Muhsen Abood Muhsen Al-ibadi ◽  
Rajesh Kumar Raju ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Structural Properties ◽  
Density Functional ◽  
Global Minima ◽  
Functional Theory

scholarly journals Predicting the new carbon nanocages, fullerynes: a DFT study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mohammad Qasemnazhand ◽  
Farhad Khoeini ◽  
Farah Marsusi
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
The Other ◽  
Electron Affinities ◽  
Chemical Formula ◽  
Functional Theory ◽  
Triple Bonds ◽  
Structural And Electronic Properties

AbstractIn this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and the structures derived from fulleranes. We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.

scholarly journals The intrinsic volumetric capacitance of conducting polymers: pseudo-capacitors or double-layer supercapacitors?

RSC Advances ◽  
2019 ◽  
Vol 9 (72) ◽  
pp. 42498-42508 ◽  
Author(s):  
Ihor Sahalianov ◽  
Sandeep Kumar Singh ◽  
Klas Tybrandt ◽  
Magnus Berggren ◽  
Igor Zozoulenko
Keyword(s):  
Density Functional Theory ◽  
Conducting Polymers ◽  
Double Layer ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Volumetric Capacitance

Using the density functional theory, the intrinsic volumetric capacitance of conducting polymers is calculated. It is shown that conducting polymers operate as double-layer supercapacitors rather than pseudo-capacitors.

Cleavage of neutral alkenes and alkene radical cations; hybrid Hartree-Fock/density functional theory results

1998 ◽  
Vol 76 (12) ◽  
pp. 1817-1826
Author(s):  
Leif A. Eriksson ◽  
C. Magnus Jansson ◽  
Donald R. Arnold ◽  
Russell J. Boyd
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Radical Cations ◽  
Functional Theory ◽  
Hartree Fock
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