Study on physical properties of ethylbenzene under external electric field

Zhou, Zhuoyan; Xinyang, Zhang; Liu, Yuzhu; Abulimiti, Bumaliya

doi:10.1016/j.comptc.2021.113533

Cited by 8 publications

(2 citation statements)

References 21 publications

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“…The study concluded that it is possible to modify the nanotubes as a semiconductor but the result shows that BNNT is not a suitable absorbent for ethylbenzene. Similarly, using DFT with 631+G(d, p) basic set by Zhou et al, (2022)for the study of ethylbenzene in the presence of an external electric field predicts that the energy of C 8 H 10 increases on increasing electric field along a certain direction whereas the barrier of potential energy for dissociation decreases. However, the equilibrium configuration, vibrational analysis, electronic properties and thermodynamic properties of ethylbenzene using first-principles analysis with the basic set 6-311++G(d, p) have never been investigated before and it is now crucial and significant for additional research.…”

Section: Figure1 Chemical Structure Of Ethylbenzenementioning

confidence: 99%

Study of the Spectroscopic Analysis, Electronic Structure and Thermodynamic Properties of Ethyl benzene Using First-Principles Density Functional Theory

Ghimire,

Magar,

Basnet

et al. 2024

Contemp. Res.

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This study describes the optimized molecular structure, spectroscopic analysis, electronic structure and thermodynamics properties of the ethylbenzene molecule using first-principles DFT/B3LYP method with 6-311++G(d,p) basis set. The C-H in-plane bending vibration is observed between 1400 and 1050 cm-1, while the C-H out-of-plane bending vibration is observed between 1000 and 675 cm-1. The benzene ring has the most negative potential that corresponds to the attraction of proton due to concentrated electron density while the moderate positive potential is localized closed to the hydrogen atom. Analysis of the HOMO and LUMO in ethylbenzene anticipates an energy disparity of 6.3028 eV, a value closely matching the energy gap derived from DOS calculations. Mulliken charge analysis of the ethylbenzene molecules gives the information that all the hydrogen atom corresponds to the positive charges while all the carbon atom except C3 corresponds to the negative charge and the values of the global parameters such as hardness, chemical potential, electronegativity, electrophilicity index, softness are found to be 3.1514 eV, -3.5979 eV, 3.5979 eV, 2.0538 eV and 0.3173 eV-1 respectively. Various thermodynamic parameters such as heat capacity at constant volume, heat capacity at constant pressure, total internal energy, enthalpy and entropy, exhibit a rising trend with increasing temperature whereas Gibbs free energy shows an inverse relationship with temperature variation.

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Section: Figure1 Chemical Structure Of Ethylbenzenementioning

confidence: 99%

Study of the Spectroscopic Analysis, Electronic Structure and Thermodynamic Properties of Ethyl benzene Using First-Principles Density Functional Theory

Ghimire,

Magar,

Basnet

et al. 2024

Contemp. Res.

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“…EEF has a profound impact on the properties of molecules, potentially influencing the breaking of chemical bonds [18,19]. Therefore, applying an EEF emerges as a viable method for investigating molecules [20][21][22][23]. However, as we know, there have been no reported instances of applying this method to study iodobenzene.…”

Section: Introductionmentioning

confidence: 99%

Study on the dissociation properties and spectra of iodobenzene under external electric field

Tang,

Aizezi,

et al. 2024

Phys. Scr.

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In accordance with density functional theory (DFT), the characteristics of iodobenzene (C6H5I) under the impact of various external electric field (EEF) (0 V·nm-1~10.28 V·nm-1) are calculated, using B3LYP/LanL2DZ group. As evident from the computational results, an escalation in EEF corresponds to a decrease in total energy, an increase in dipole moment, elongation of the 6C-12I bond, contraction of the 2C-7H bond, and a reduction in the energy gap. With an increase in EEF, there is an observed enhancement in the intensity of infrared spectral characteristic peaks associated with the stretching and bending vibrations of the 6C-12I bond; The Raman spectral characteristic peak corresponding to the 6C-12I bond experiences a redshift. When EEF increases, the single point energy decreases first and then increases. The barrier almost disappears when EEF reaches 16.46 V·nm-1. Furthermore, as EEF attains higher magnitudes, the excitation energy of the first nine excited states experiences a reduction and the oscillator strength changes. Examining the impact of EEF on the characteristics and spectra not only offers a theoretical foundation for understanding the dissociation of iodobenzene but also provides valuable insights for the development of detection methods for other organic pollutants. This study serves as a theoretical reference point with broader implications in the realm of organic pollutant spectral detection methods.

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Quantum control of optoelectronic and thermodynamic properties of dopamine molecule in external electric field : A DFT and TD-DFT study

Chanana

Batra

2023

Computational and Theoretical Chemistry

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Study on physical properties of ethylbenzene under external electric field

Cited by 8 publications

References 21 publications

Study of the Spectroscopic Analysis, Electronic Structure and Thermodynamic Properties of Ethyl benzene Using First-Principles Density Functional Theory

Study of the Spectroscopic Analysis, Electronic Structure and Thermodynamic Properties of Ethyl benzene Using First-Principles Density Functional Theory

Study on the dissociation properties and spectra of iodobenzene under external electric field

Quantum control of optoelectronic and thermodynamic properties of dopamine molecule in external electric field : A DFT and TD-DFT study

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