Structural Properties, Natural Bond Orbital, Density Functional Theory (DFT) and Energy Calculations for Fluorous Compound: C13H12F7ClN2O

2013 ◽  
Vol 6 (1) ◽  
pp. 16-21
Author(s):  
Shahriar Ghammamy ◽  
Masomeh Shahsavary ◽  
Amir Lashgari
Keyword(s):  
Density Functional Theory ◽  
Structural Properties ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Functional Theory ◽  
Energy Calculations ◽  
Orbital Density

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

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 Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

2020 ◽  
Vol 11 (8) ◽  
pp. 2231-2242 ◽  
Author(s):  
Croix J. Laconsay ◽  
Ka Yi Tsui ◽  
Dean J. Tantillo
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

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