Spectra and dissociation properties of Freon 31 under electric field

Li, Jing; Liu, Yuzhu; Yin, Wang; Zhang, Xiangyun

doi:10.1080/00387010.2017.1397028

Cited by 7 publications

(6 citation statements)

References 16 publications

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“…The time-of-flight mass spectrometry coupled with velocity map imaging technique has been used to study the multiphoton ionization and photodissociation dynamics of Freon-113 induced by femtosecond laser pulse. 17 18 Despite its low ozone depletion potential (ODP) of 0.019, 19 the following four reasons make HCFC-31 a substance of great atmospheric importance 3,4 : (i) its 20-year cumulative emission (from 1978 to 2019) of 10.6 Gg; (ii) its unknown purposeful end-use; (iii) an emission which amounts to 0.8 Gg in 2020 and (iv) an atmospheric lifetime of 1.4 years.…”

Section: Doucet Et Al Have Measured the Vacuum Ultraviolet (Vuv)mentioning

confidence: 99%

“…Li et al studied the effects of the electric field on the UV-VIS absorption spectra of HCFC-31 at the CIS/6-311G++(d,p) level. 18 However, the nature of the excited states is not discussed. Ying and Leung concluded that the potential energy curves of S 1 and S 2 (the nσ* states) along the C Cl bond may lead to the dissociation through this bond for the CHF 2 Cl molecule, although these curves are not shown.…”

Section: Doucet Et Al Have Measured the Vacuum Ultraviolet (Vuv)mentioning

confidence: 99%

“…The time‐of‐flight mass spectrometry coupled with velocity map imaging technique has been used to study the multiphoton ionization and photodissociation dynamics of Freon‐113 induced by femtosecond laser pulse 17 . J. Li et al studied the effect of an external electric field in the dissociation barrier of the CCl bond of HCFC‐31 18 …”

Section: Introductionmentioning

confidence: 99%

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Photodissociation and formation of an ion‐pair in CH₂FCl (HCFC‐31)

Silva,

Rodrigues,

Ventura

et al. 2023

J Comput Chem

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Although CH2FCl (HCFC‐31) recently became of great atmospheric importance, studies concerning its excited states are almost nonexistent. Several excited singlet states were studied (valence nσ* and Rydberg n3s, n3p, σ3s, and σ3p) through highly correlated multireference configuration interaction with singles and doubles, including extensivity correction. Comparison with the states of CH3Cl indicates a strong influence of the F atom. Potential energy curves suggest formation of an electrostatically bound complex that relaxes to a hydrogen‐bonded contact ion‐pair (HBCIP) which can decay yielding CH2F + Cl or to the ground state minimum of CH2FCl. The HBCIP has a dipole moment of 9.57 D, a CI wavefunction described as 0.65ionic + 0.20biradical and it is strongly bonded by 4.72 eV. Its H bond has characteristics of moderate and strong H bonds. The simulated absorption spectrum confirms the nσ* assignment for the first and suggests the n3s + n3pσ assignment for the second band.

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Section: Doucet Et Al Have Measured the Vacuum Ultraviolet (Vuv)mentioning

confidence: 99%

Section: Doucet Et Al Have Measured the Vacuum Ultraviolet (Vuv)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Photodissociation and formation of an ion‐pair in CH₂FCl (HCFC‐31)

Silva,

Rodrigues,

Ventura

et al. 2023

J Comput Chem

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“…Phosgene is widely used in the chemical industry as a reagent in the production of polyurethane, dyes, rubber, plastics, pesticides, and so on; it is closely related to human lives. In 2021, Patrick Vossnacker's team searched for new synthesis methods of phosgene [10] ; however, it is found susceptible to hydrolysis, which generates chlorine free radicals that have a destructive chain reaction with the ozone layer (Cl + O3 → ClO + O, ClO + O3 → Cl + 2O2) [11] . At present, the research on phosgene mainly includes phosgene toxicity [12,13] , treatment methods after phosgene poisoning [14,15] , and more on the detection methods of phosgene [16][17][18] .…”

Section: Introductionmentioning

confidence: 99%

“…At present, the only way to degrade phosgene is by thermal decomposition [19] . Degradation via external electric field is a new idea that has been applied to the study of halon molecules and methane derivatives [20][21][22] . The conditions required for electric field degradation are minimal, which is convenient for industrial applications.…”

Section: Introductionmentioning

confidence: 99%

Spectral Characteristic of Phosgene in External Electric Field

Xiang

Abulimiti

et al. 2022

JERA

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Phosgene is highly toxic, and it plays a role in the depletion of the ozone layer. The ground state geometric structure and spectral characteristic of phosgene in various external electric fields were calculated via the density-functional theory (DFT) and time-dependent density-functional theory (TDDFT) with the B3LYP/6-31+G(d) basis set. With external electric field, the structure of phosgene changed significantly. With increasing electric field, the bond lengths of 1C-3Cl and 1C-4Cl increased; the total energy and energy gap initially increased and then decreased, whereas the dipole moment initially decreased and then increased. Most of the IR vibrational frequencies were redshifted. The wavelength of the singlet excited state increased, reflecting a red shift, and the oscillator strengths of most transitions belonged to forbidden transitions. These results are of great significance for studying the dissociation of phosgene in external electric field.

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Spectra and excitation properties of (AlP)₈: Effect of external electric fields

Aizezi

Xiang

Abulimiti

et al. 2023

J Chinese Chemical Soc

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On the basis of density functional theory (DFT), the geometry and infrared spectrum of the (AlP) 8 cluster have been calculated under external electric fields (EEFs). In addition, on the basis of time-dependent DFT, the ultravioletvisible absorption spectra, oscillator strengths, wavelengths, and hole-electron orbits of the first 20 excited states have been calculated. Under EEFs, the energy of (AlP) 8 gradually decreases, the dipole moment increases, and the molecular configuration significantly changes. In the infrared spectrum, the vibration frequency corresponding to the stretching vibration of the Al-P bond decreases, and a red shift occurs. With increasing EEF, the infrared spectrum splits and shows an obvious Stark effect; the ultraviolet absorption intensity is enhanced, and the molecular excitation energy decreases. Additionally, the excitation wavelength increases with increasing EEF. It is conclusively shown that the (AlP) 8 cluster is easily excited under an EEF. Separation of the holes and electrons of the (AlP) 8 cluster is obvious. Theoretical investigation of the spectra and excitation properties of (AlP) 8 is an important step toward a comprehensive understanding of the effects of EEFs on the molecular structure, stability, and dynamics.

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Spectra and dissociation properties of Freon 31 under electric field

Cited by 7 publications

References 16 publications

Photodissociation and formation of an ion‐pair in CH₂FCl (HCFC‐31)

Photodissociation and formation of an ion‐pair in CH₂FCl (HCFC‐31)

Spectral Characteristic of Phosgene in External Electric Field

Spectra and excitation properties of (AlP)₈: Effect of external electric fields

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Spectra and dissociation properties of Freon 31 under electric field

Cited by 7 publications

References 16 publications

Photodissociation and formation of an ion‐pair in CH2FCl (HCFC‐31)

Photodissociation and formation of an ion‐pair in CH2FCl (HCFC‐31)

Spectral Characteristic of Phosgene in External Electric Field

Spectra and excitation properties of (AlP)8: Effect of external electric fields

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Product

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Photodissociation and formation of an ion‐pair in CH₂FCl (HCFC‐31)

Photodissociation and formation of an ion‐pair in CH₂FCl (HCFC‐31)

Spectra and excitation properties of (AlP)₈: Effect of external electric fields