Computational Study of Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Betulin, a Constituent of Corypha taliera (Roxb.)

Khan, Mohammad Firoz; Rashid, Ridwan Bin; Hossain, Aslam; Rashid, Mohammad A.

doi:10.3329/dujps.v16i1.33376

Cited by 16 publications

(14 citation statements)

References 16 publications

(19 reference statements)

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“…The result showed that the magnitude (from − 8.03 to + 8.03 a.u.) of the total atomic dipole moment |μ (D) | was the largest for the BNA + 5CB complexes, indicating that it exhibited the highest interaction energy (E int ) 65,66 . Consequently, BNA doping increased E int and the dipole moment (μ) and significantly increased the permittivity of the LC mixture 67 , as shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Electro-optical effects of organic N-benzyl-2-methyl-4-nitroaniline dispersion in nematic liquid crystals

Selvaraj

Karthick

Brahadeeswaran

et al. 2020

Sci Rep

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The dispersion of organic N-benzyl-2-methyl-4-nitroaniline (BNA) in nematic liquid crystals (LCs) is studied. BNA doping decreases the threshold voltage of cell because of the reduced splay elastic constant and increased dielectric anisotropy of the LC mixture. When operated in the high voltage difference condition, the BNA-doped LC cell has a fall time that is five times faster than that of the pure one because of the decrements in the threshold voltage of the cell and rotational viscosity of the LC mixture. The additional restoring force induced by the BNA's spontaneous polarization electric field (SPEF) also assists to decrease the fall time of the LC cell. The decreased viscosity can be deduced from the decrements in phase transition temperature and associated order parameter of the LC mixture. Density functional theory calculation demonstrates that the BNA dopant strengthens the absorbance for blue light, enhances the molecular interaction energy and dipole moment, decreases the molecular energy gap, and thus increases the permittivity of the LC mixture. The calculation also shows that the increased dipole moment, polarizability, and polarizability anisotropy increase the dielectric anisotropy of the LC mixture, which agrees with the experimental results well. BNA doping has a promising application to the fields of LC devices and displays. Nematic liquid crystals (LCs) are extraordinarily responsive and optically uniaxial materials. Nematic LCs have been extensively used in diverse applications, such as optical nonlinearity, optical phase modulators, microdisplays, flat panel displays, optical antennas, and optical switching, due to their electro-optical property and other admirable features 1-5. LCs with a fast response are vital in removing motion blur in moving pictures and resolving cross-talk in 3D displays 6-9. The response time of LCs should be less than 3 ms to diminish motion blur and cross-talk. Several techniques have been proposed to resolve this issue, and they include tuning the viscosity of materials 10 , varying the anchoring energy 11 , changing the electrode shape and driving scheme 12 , changing the cell gap 13 , modifying the guest-host material 14 , and applying new switching modes 15. The improvements in the electro-optical properties of LCs with the dispersion of different gust entities were presented recently. For example, Y. Dai et al. demonstrated that the incorporation of γ-Fe 2 O 3 nanoparticles into LCs results in a response time of 4.75 ms with the application of the overdriving scheme, which is three times faster than pure LCs 16. A response time of around 4 ms was obtained with the addition of a small amount of dye to a polymer-dispersed liquid crystal (PDLC) or functionalized carbon nanotubes dispersed in optically isotropic LCs. However, in this case, the excellent response speed is valid only for operation at a relatively high voltage 17,18. Blue-phase LCs have a response time of 0.5 ms, but they still have drawbacks, such as hysteresis, high operation voltage, and narrow t...

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Section: Resultsmentioning

confidence: 99%

Electro-optical effects of organic N-benzyl-2-methyl-4-nitroaniline dispersion in nematic liquid crystals

Selvaraj

Karthick

Brahadeeswaran

et al. 2020

Sci Rep

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“…They have been used for the classification of molecules as either electron-donors or electron-receptors. Molecules with larger values   are categorized as better electron acceptors and those with smaller values of   considered as better electron-donors [24]. The values of these properties were calculated using the equations below and presented in Table 6.…”

Section: Electro-donating Power (  ) Electroaccepting Power (   ) and Net Electrophilicity (   )mentioning

confidence: 99%

Density Functional Theory Investigation of the Doping Effects of Bromine and Fluorine on the Electronic and Optical Properties of Neutral and Ionic Perylene

Abubakar

Suleiman²,

Gidado

2021

PSIJ

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Perylene and its derivatives are some of the promising organic semiconductors. They have found vast applications in many areas such as photovoltaic systems, organic light-emitting diodes, and so on. The instability of organic molecules under ambient conditions is one factor deterring the commercialization of organic semiconductor devices. Currently, most of the investigation of Perylene and its derivatives concentrated on its diimide and bisimide derivatives. In this work, an investigation of the effects of doping Bromine and Fluorine on the electronic and non-linear optical properties was carried out based on Density Functional Theory (DFT) as implemented in the Gaussian 09 software package. We computed the Molecular geometries of the molecules, HOMO-LUMO energy gap, global chemical indices and non-linear optical properties using the same method. The bond lengths and angles of the mono-halogenated molecules at different charge states were found to be less than that of the isolated Perylene. 1-fluoroperylene was found to be the most stable amongst the studied molecule for having the least bond angles and bond lengths. In the calculation of the energy bandgap neutral 1-fluoroperylene was observed to have the highest energy gap 3.0414 eV and 3.0507 eV for 6-31++G(d,p) and 6-311++G(d,p) basis sets respectively. These results were found to agree with the existing literature. This reconfirmed 1-fluoroperylene as the most stable molecule. The computations of the ionic molecules reported small values of the energy gap. The molecule with the most chemical hardness was obtained to be the neutral 1-fluoroperylene with a chemical hardness of 1.5253eV. All the ionic molecules results were found to be more reactive than their neutral form for having lower values of chemical hardness. For NLO calculations, the results showed an increment in their values with the ionic hybrid molecules having the largest values. In the case of first-order hyper-polarizability, 1-bromoperylene (neutral), 1-fluoroperylene (neutral), 1-bromoperylene (anionic), 1-fluoroperylene (anionic), 1-bromoperylene (cationic) and 1-fluoroperylene (cationic) were found to be 73.93%, 1.71%, 83.9%, 39.2%,38.7% and 41.7% larger than that of Urea respectively. These calculated results make these hybrid molecules suitable for a wide range of optoelectronic applications.

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“…Electrophilicity index () refers to the measurement of energy decrease because of maximal electron flow between donor and acceptor. Global electrophilicity index () is predicted by employing electronegativity and chemical hardness parameters in the equation [16,13].…”

Section: Table 1 Chemical Parameters For Iomeperolmentioning

confidence: 99%

Yoğunluk Fonksiyonel Teorisi ile Kontrast Madde Iomeprol Üzerinde Çözücü Etkileri

Kandemirli¹,

Genç²,

Kandemirli³

et al. 2020

European Journal of Science and Technology

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Contrast compounds, also called contrast agents or contrast media are substances that temporarily change the way X-rays or other imaging tools interact with the body. Iomeprol is a nonionic monomeric iodinated contrast medium. Optimized geometries of Iomeprol, HOMO-LUMO energy, energy gap, global chemical indices, total energy, nonlinear optical and Natural Bond Orbital (NBO) analysis in the gas phase and in solvents (chloroform, acetic acid, ethanol, DMF, DMSO and water) were obtained based on Density Functional Theory with B3LYP/lanl2dz basis set. The results revealed that the solvents have an effect on the optimized and some chemical parameters (hardness, electronegativity, electrophilicity index, nucleofugality,..). It was observed EHOMO values become more negative and ELUMO values become more positive due to the increase dielectrical constant of the solvent. It was observed that Iomeprol had a highest stability, harder and less reactive in the water phase. In the NBO analysis, interaction between donor and acceptor electrons was effected with the dielectric constant of the solvent.

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Computational Study of Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Betulin, a Constituent of Corypha taliera (Roxb.)

Cited by 16 publications

References 16 publications

Electro-optical effects of organic N-benzyl-2-methyl-4-nitroaniline dispersion in nematic liquid crystals

Electro-optical effects of organic N-benzyl-2-methyl-4-nitroaniline dispersion in nematic liquid crystals

Density Functional Theory Investigation of the Doping Effects of Bromine and Fluorine on the Electronic and Optical Properties of Neutral and Ionic Perylene

Yoğunluk Fonksiyonel Teorisi ile Kontrast Madde Iomeprol Üzerinde Çözücü Etkileri

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