Molecular dipole moments calculated with density functional theory

1994 ◽  
Vol 230 (1-2) ◽  
pp. 182-188 ◽  
Author(s):  
A.A. Rashin ◽  
L. Young ◽  
I.A. Topol ◽  
S.K. Burt
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dipole Moments ◽  
Functional Theory ◽  
Molecular Dipole

Three 1-phenylindolin-2-one derivatives displaying different molecular dipole moments and different crystallographic symmetries

2015 ◽  
Vol 71 (1) ◽  
pp. 69-74 ◽  
Author(s):  
Lei Wang ◽  
Man Zhang ◽  
Ying-Ying Jin ◽  
Qing Lu ◽  
Qi Fang
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Dft Calculations ◽  
Density Functional ◽  
Dipole Moments ◽  
Polar Space ◽  
Functional Theory ◽  
Polar Structure ◽  
Molecular Dipole ◽  
Space Groups

Three 1-phenylindolin-2-one derivatives, namely 1-phenylindolin-2-one, C14H11NO, (I), 5-bromo-1-phenylindolin-2-one, C14H10BrNO, (II), and 5-iodo-1-phenylindolin-2-one, C14H10INO, (III), have been synthesized and their structures determined. Compounds (I) and (II) crystallized in the centrosymmetric space groupsPbcaandP21/c, respectively, while compound (III) crystallized in the polar space groupAea2. Density functional theory (DFT) calculations show that the molecular dipole moment gradually decreases in the order (I) > (II) > (III). The relatively smaller dipole moment of (III) and the larger non-electrostatic intermolecular interactions may be the main reasons for the noncentrosymmetric and polar structure of (III).

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.

Polarity and structure of derivatives of bis(2-phenylethyl)selenophosphinic acid

2017 ◽  
Vol 89 (3) ◽  
pp. 393-401 ◽  
Author(s):  
Yana Vereshchagina ◽  
Rezeda Khanafieva ◽  
Denis Chachkov ◽  
Eleonora Ishmaeva ◽  
Svetlana Malysheva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Conformational Analysis ◽  
Density Functional ◽  
Conformational Equilibrium ◽  
Dipole Moments ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Derivatives Of

AbstractConformational analysis of derivatives of bis(2-phenylethyl)selenophosphinic acid was carried out by the method of dipole moments and density functional theory calculations. The conformations of the examined compounds fit into the overall conformational picture for the PIV compounds: these derivatives exist as conformational equilibrium of non-eclipsed gauche and trans forms with propeller arrangement of the substituents relative to the P=Se bond. We stipulate that the eclipsed cis orientation of substituent may be caused by the formation of H-contact.

scholarly journals Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

2021 ◽  
Author(s):  
Aleksandr Lykhin ◽  
Donald Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Density Functional ◽  
Dipole Moments ◽  
Computational Cost ◽  
Strongly Correlated ◽  
Functional Theory ◽  
Active Space ◽  
Pair Density ◽  
Reasonable Behavior

The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for strongly correlated systems can lead to poor predictions of the dipole moments in those cases. Here, we derive the analytical expression for obtaining the electric dipole moment by multiconfiguration pair density functional theory (MC-PDFT), and we assess the accuracy of MC-PDFT for predicting dipole moments at equilibrium and nonequilibrium geometries. We show that MC-PDFT dipole moment curves have reasonable behavior even for stretched geometries, and they significantly improve upon the CASSCF results by capturing more electron correlation. The analysis of a dataset consisting of 18 first-row transition metal diatomics and 6 main-group polyatomic molecules with multireference character suggests that MC-PDFT and its hybrid extension (HMC-PDFT) perform comparably to CASPT2 and MRCISD+Q methods and have a mean unsigned deviation of 0.2–0.3 D with respect to the best available dipole moment reference values. We explored the dependence of the predicted dipole moments upon the choice of the on-top density functional and active space, and we recommend the tPBE and hybrid tPBE0 on-top choices for the functionals combined with the moderate correlated participating orbital scheme for selecting the active space. With these choices, the mean unsigned deviations (in debyes) of the calculated equilibrium dipole moments from the best estimates are 0.77 for CASSCF, 0.29 for MC-PDFT, 0.24 for HMC-PDFT, 0.28 for CASPT2, and 0.25 for MRCISD+Q. These results are encouraging because the computational cost of MC-PDFT or HMC-PDFT is largely reduced compared to the CASPT2 and MRCISD+Q methods.

scholarly journals Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO2 surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38623-38629 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim ◽  
Grant W. Biedermann
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dipole Moments ◽  
Free Standing ◽  
Functional Theory

The interaction of Cs adatoms with mono- or bi-layered graphene (MLG and BLG), free-standing or on SiO2 substrate, was investigated using density functional theory. Smaller dipole moments created by Cs adatoms on BLG compared to MLG are predicted.

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