The studies on the physical and dissociation properties of chlorobenzene under external electric fields

Lin, Hua; Liu, Yuzhu; Yin, Wang; Yan, Yongsheng; Ma, Luwei; Jin, Yaru; Qu, Yingfei; Abulimiti, Bumaliya

doi:10.1142/s0219633618500293

Cited by 14 publications

(6 citation statements)

References 15 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The calculated dipole moment is the combination of the induced dipole moment by an external electric field and the permanent dipole moment. The larger the dipole moment is, the stronger the polarity of the structure is, 41,42 which is consistent with the deformation of the molecule. It can be seen that there is a strong increase in the dipole moment under the application of an electric field in [100] and [001] directions, reflecting the intense polarization and obvious structural deformation of DATB.…”

Section: Resultssupporting

confidence: 68%

Initial Decomposition of DATB Induced by an External Electric Field

et al. 2023

View full text Add to dashboard Cite

1,3-Diamino-2,4,6-trinitrobenzene (DATB), a nitro aromatic explosive with excellent properties, can be detonated by an electric field. Using first-principles calculation, we have investigated the initial decomposition of DATB under an electric field. In the realm of electric fields, the rotation of the nitro group around the benzene ring will cause deformation of the DATB structure. Furthermore, when an electric field is applied along the [100] or [001] direction, the C4–N10/C2–N8 bonds initiate decomposition due to electron excitation. On the contrary, the electric field along the [010] direction has a weak influence on DATB. These, together with electronic structures and infrared spectroscopy, give us a visual perspective of the energy transfer and the decomposition caused by C–N bond breaking.

show abstract

Section: Resultssupporting

confidence: 68%

Initial Decomposition of DATB Induced by an External Electric Field

et al. 2023

View full text Add to dashboard Cite

show abstract

“…In energetic materials under external electric fields, the molecular dipole moment changes with variations in the charge distribution within the molecule and the polarity of the bonds. These changes can affect the interactions and energy states within the molecule, , leading to charge separation, ionization, and even decomposition . Consequently, the stability and chemical reactivity of the material are influenced.…”

Section: Results and Discussionmentioning

confidence: 99%

Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations

Liu,

Zeng,

Liu

et al. 2024

J. Phys. Chem. A

View full text Add to dashboard Cite

In order to investigate the impact of an external electric field on the sensitivity of β-HMX explosives, we employ first-principles calculations to determine the molecular structure, dipole moment, and electronic properties of both β-HMX crystals and individual β-HMX molecules under varying electric fields. When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main Q nitro (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. Among these directions, the [010] direction exhibits the highest sensitivity, which can be attributed to the significantly smaller effective mass along the [010] direction compared with the [001] and [100] directions. Moreover, the application of an external electric field along the Y direction of the coordinate system on individual β-HMX molecules reveals that the strong polarization effect induced by the electric field enhances the decomposition of the N1–N3 bonds. In addition, due to the periodic potential energy of β-HXM crystal, the polarization effect of β-HMX crystal caused by an external electric field is much smaller than that of a single β-HXM molecule.

show abstract

“…On the flip side, as depicted in figure 3, the raise of EEF leads to a reduction in the overall molecular energy. This phenomenon can be attributed to the rise in Hamiltonian potential energy (H ) within the molecular system, induced by the charge transfer between atoms [31]. Simultaneously, the dipole moment experiences an increase, contributing to the reduction in the overall energy of the system [32].…”

Section: Bond Angle Bond Lengths Molecular Energy and Dipole Moment O...mentioning

confidence: 99%

“…However, the potential hazards of iodobenzene can't be ignored, thus exploring its properties is paramount. 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].…”

Section: Introductionmentioning

confidence: 99%

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

Tang,

Aizezi,

et al. 2024

Phys. Scr.

Self Cite

View full text Add to dashboard Cite

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.

show abstract

The studies on the physical and dissociation properties of chlorobenzene under external electric fields

Cited by 14 publications

References 15 publications

Initial Decomposition of DATB Induced by an External Electric Field

Initial Decomposition of DATB Induced by an External Electric Field

Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations

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

Contact Info

Product

Resources

About