Physical properties and stepwise dissociation of Halon 2402 under external electric field

Zhang, Qihang; Liu, Yuzhu; Yin, Wang; Zhu, Ruo-song; Yan, Yongsheng; Ding, Ping; Abulimiti, Bumaliya

doi:10.1016/j.cplett.2019.03.037

Cited by 10 publications

(5 citation statements)

References 18 publications

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“…With the increase in the EEF, the intramolecular charge transfer causes the decrease in the internal field and the elongation of C3–Cl5 bond length. [ 32 ] This condition indicates that the C3–Cl5 bond is likely to break with the growth of EEF along the Cl5–C3 bond.…”

Section: Resultsmentioning

confidence: 99%

“…The changes in the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and HOMO–LUMO gap are important parameters to determine the molecular electronic properties under the EEF. [ 32,34 ] The variety of the HOMO and LUMO of trichloroethylene along with their energy gap is presented in Figure 7. As shown in Figure 7, the HOMO energy level is relatively less affected by the EEF, whereas the LUMO energy level is greatly affected by the EEF.…”

Section: Resultsmentioning

confidence: 99%

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Structural and physical properties of trichloroethylene under an external electric field

Tao

Duan

et al. 2021

J of Physical Organic Chem

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Study on a series of physical and chemical changes of molecules under an external electric field (EEF) can deeply understand the properties of molecules. Trichloroethylene is widely used in industrial solvents, extractants, fungicides, refrigerants, dry cleaning, and other fields. In this work, the structural and physical characteristics of trichloroethylene under EEF were investigated on the basis of density functional theory within the B3LYP/def2‐TZVP level. Calculated results show that the bond lengths, bond angles, total energy, dipole moment, charge, and Raman spectra change under EEF. Under the effect of EEF, the Raman spectra show vibrational stark effect, which causes a redshift or blueshift of the wavenumbers. These results help to understand the effect of EEF on structures and physical properties and provide effective guidance for various applications.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Structural and physical properties of trichloroethylene under an external electric field

Tao

Duan

et al. 2021

J of Physical Organic Chem

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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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“…The environment is filled with external electric fields formed by electromagnetic waves and charged particles. External electric fields greatly affect the molecules' chemical and physical properties, including vibration frequency shifts and chemical bond breaking [17,18], making applying an external electric field a viable method for studying molecule properties [19][20][21]. However, to our knowledge, the application of this method in DMSO has never been reported.…”

Section: Introductionmentioning

confidence: 99%

Study on the physical and chemical properties of dimethyl sulfoxide under the external electric field

Han,

Feng,

Aizezi

et al. 2023

Phys. Scr.

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Dimethyl sulfoxide (DMSO) is a versatile solvent used in many fields such as medicine and organic synthesis, whereas it is poisonous and harmful to human health. Physical and chemical properties, including bond length, dipole moment, total energy, frontier orbital energy, infrared absorption spectrum as well as the Raman spectrum of the DMSO molecule under an external electric field ranging from 0 to 0.03 atomic units were calculated by using the density functional theory (DFT) with the B3LYP/6-311G++(2d, p) basis set. According to the calculation, it has been found that as the external electric field increases, the two strongest infrared absorption peaks redshift and change in intensity. At the same time, a distinct new characteristic peak emerges in the Raman spectrum when the electric field is applied. Moreover, the Raman characteristic lines of DMSO were detected based on a self-designed Raman spectrometer. The potential energy curves under the increasing electric field were obtained by scanning the single-point energy along the S=O bond with the method B3LYP/6-311G (d, p). By fitting a linear curve between the potential barrier and the electric field, the intensity of the field corresponding to the zero potential barrier was computed. The results provide important theoretical references for further research about the DMSO’s physical and chemical properties and indicate that the structure and properties of molecules change significantly under an external electric field.

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Physical properties and stepwise dissociation of Halon 2402 under external electric field

Cited by 10 publications

References 18 publications

Structural and physical properties of trichloroethylene under an external electric field

Structural and physical properties of trichloroethylene under an external electric field

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

Study on the physical and chemical properties of dimethyl sulfoxide under the external electric field

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