Reduced graphene oxide contains a minimum of six oxygen atoms for higher dipolar strength: A DFT study

Kumar, Niraj; Pal, Bhavna; Chaudhary, Sandeep; Singh, Devendra; Kumar, Devesh

doi:10.17721/fujcv8i1p167-173

Cited by 2 publications

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References 21 publications

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“…The DFT methodology is most suitable for the organic compound (LC). 23 The optimised geometry of the LC is shown as Figure 1.…”

Section: Resultsmentioning

confidence: 99%

Electro-optical effect of the nCOOCB liquid crystal molecules under the terahertz frequency range: A theoretical approach

Kumar¹,

Singh²,

Thapa³

et al. 2020

JPS

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The homologous series of 4-cyano-4'-phenyl-phenol-alkanoates (nCOOCB) was studied under the influence of terahertz (THz) frequency range. The nCOOCB series has a re-entrant nematic phase, which is suitable for electro-optical properties under the THz frequency. The birefringence and order parameter expresses the twisting of the nematic phase at the higher frequency range. The director angle has fluctuated at a higher frequency range. The refractive index has remained constant at a higher frequency. The ionisation potential, electron affinity and Homo-Lumo energy gap continuously decrease with an extension of alkyl chain length; however, the dipole moment increases. The Homo-Lumo energy bandgap is reciprocal to the dipole moment.

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“…The DFT methodology is most suitable for the organic compound (LC). 23 The optimised geometry of the LC is shown as Figure 1.…”

Section: Resultsmentioning

confidence: 99%

Electro-optical effect of the nCOOCB liquid crystal molecules under the terahertz frequency range: A theoretical approach

Kumar¹,

Singh²,

Thapa³

et al. 2020

JPS

Self Cite

View full text Add to dashboard Cite

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Comparative experimental and theoretical study on the molecular structure and spectroscopic properties of sideroxol isolated from Sideritis stricta and its electronic properties

et al. 2021

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Sideroxol, a kaurene diterpene, was obtained from the acetone extract of Sideritis stricta plant. The ground-state molecular geometry, vibrational frequencies, and NMR chemical shifts were also investigated by using various density functional theories and Pople basis sets. The computed geometries are in good conformity with the experimental data. The comparison between theory and experiments indicates that B3LYP and M06 methods with the 6-31G(d) basis set are able to provide satisfactory results for predicting vibrational and NMR properties. There seems to be no significant effect of addition of diffuse and polarization functions in the basis set used herein.

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Reduced graphene oxide contains a minimum of six oxygen atoms for higher dipolar strength: A DFT study

Cited by 2 publications

References 21 publications

Electro-optical effect of the nCOOCB liquid crystal molecules under the terahertz frequency range: A theoretical approach

Electro-optical effect of the nCOOCB liquid crystal molecules under the terahertz frequency range: A theoretical approach

Comparative experimental and theoretical study on the molecular structure and spectroscopic properties of sideroxol isolated from Sideritis stricta and its electronic properties

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