Photofragmentation of chlorobenzene: translational energy distribution of the recoiling Cl fragment

Ichimura, Teijiro; Mori, Yoshihiro; Shinohara, Hisanori; Nishi, Nobuyuki

doi:10.1016/0301-0104(94)80011-1

Cited by 85 publications

(86 citation statements)

References 29 publications

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“…35 This fast predissociation could then also contribute to the fastest dissociation channel as proposed in Ref. 16. From Fig.…”

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 76%

“…34 This direct dissociation should contribute to the fastest of the three channels observed in Ref. 16. The CASSCF optimized geometries of the first three singlet excited states were listed in Table V.…”

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 94%

“…This is an electronic predissociation process, which is also called a Herzberg's type I predissociation. 35 The third photodissociation channel is slower than the first two channels 16 and was suggested to take place via internal conversion to highly excited vibrational levels of the ground state ͑hot molecule͒. 16 From Fig.…”

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 99%

“…35 The third photodissociation channel is slower than the first two channels 16 and was suggested to take place via internal conversion to highly excited vibrational levels of the ground state ͑hot molecule͒. 16 From Fig. 3, it appears likely that the S 3 -B 2 state first undergoes internal conversion to the S 1 -B 2 state.…”

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 99%

“…The highest singlet excited state the photon with 248-nm ͑5.00 eV͒ 16 wavelength can reach is S 1 -B 2 , whose T v is 4.50 eV. S 1 is a bound ͑ , *͒ state, which cannot dissociate by itself.…”

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 99%

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Multireference calculations of the phosphorescence and photodissociation of chlorobenzene

Liu¹,

Persson²,

Lunell³

2004

The Journal of Chemical Physics

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Multireference complete active space self-consistent-field ͑CASSCF͒ and multireference CASSF second-order perturbation theory ͑MSCASPT2͒ calculations were performed on the ground state and a number of low-lying excited singlet and triplet states of chlorobenzene. The dual phosphorescence observed experimentally is clearly explained by the MSCASPT2 potential-energy curves. Experimental findings regarding the dissociation channels of chlorobenzene at 193, 248, and 266 nm are clarified from extensive theoretical information including all low-energy potential-energy curves.

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“…35 This fast predissociation could then also contribute to the fastest dissociation channel as proposed in Ref. 16. From Fig.…”

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 76%

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 94%

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 99%

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 99%

Section: B Photodissociation Channels Of the Low-lying Excited Statesmentioning

confidence: 99%

See 3 more Smart Citations

Multireference calculations of the phosphorescence and photodissociation of chlorobenzene

Liu¹,

Persson²,

Lunell³

2004

The Journal of Chemical Physics

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Energy Transfer and Bond Dissociation in the o‐chlorotoluene + H₂/Cl₂/HCl Collisions

Jeong

Ree

Kim

et al. 2017

Bulletin Korean Chem Soc

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Energy flow and C-H and C-Cl bond dissociations in o-chlorotoluene (OCT) in collisions with H 2 , Cl 2 , and HCl are studied using classical trajectory methods. The energy loss by the excited OCT is small, but it increases with increasing total vibrational energy content E T of OCT between 5000 cm −1 and 30000 cm −1 . The energy loss is larger in OCT + HCl collision than in OCT + H 2 or OCT + Cl 2 . The difference is mainly due the near-resonant conditions between the vibration of the incident molecule and the C-H or C-Cl vibrations. Intermolecular energy transfer occurs through vibration-translation (V-T) and vibration-vibration (V-V) pathways. The intramolecular energy flow between C-H and C-Cl in highly excited OCT (60000-60300 cm −1 ) leads to bond dissociation. The probabilities of C-H and C-Cl dissociation are 10 −5 -10 −1 and increase exponentially with increasing vibrational excitation of OCT. The probabilities are found to increase when the incident molecule becomes heavier.

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Effects of the Substituents on the Energy Flow of Toluene Derivatives in Collisions with N₂ and O₂

Lee

Ree

2019

Bulletin Korean Chem Soc

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The effects of the substituents in the energy flow in four toluene derivatives (o-chloro-, o,-bromo-, α-chloro-, and α-bromotoluene) on collision with N 2 and O 2 were investigated by classical trajectory methods. The energy loss by the α-derivatives of toluene is significantly higher than that of the o-derivatives. Furthermore, the substituent, Cl or Br, does not affect the energy loss. The dominant pathways for the vibrational decay of the excited o-derivatives are the vibration-translation (V-T) and vibrationvibration (V-V) energy transfers to N 2 /O 2 . In contrast, the vibrational relaxation of the excited α-derivatives occurs mainly through the V-T energy transfer. The efficiency of the intermolecular V-V energy transfer of the o-derivatives is significantly higher than that of the α-derivatives. In the o-derivatives, as the excited energy (E T ) increases, the excited C-H m bond frequency decreases; thus, the energy transfer via the V-V pathway increases. In the α-derivatives, the V-V energy transfer is not efficient for both N 2 and O 2 , although the C-H r and N 2 /O 2 vibrations are near resonance.

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Photofragmentation of chlorobenzene: translational energy distribution of the recoiling Cl fragment

Cited by 85 publications

References 29 publications

Multireference calculations of the phosphorescence and photodissociation of chlorobenzene

Multireference calculations of the phosphorescence and photodissociation of chlorobenzene

Energy Transfer and Bond Dissociation in the o‐chlorotoluene + H₂/Cl₂/HCl Collisions

Effects of the Substituents on the Energy Flow of Toluene Derivatives in Collisions with N₂ and O₂

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Photofragmentation of chlorobenzene: translational energy distribution of the recoiling Cl fragment

Cited by 85 publications

References 29 publications

Multireference calculations of the phosphorescence and photodissociation of chlorobenzene

Multireference calculations of the phosphorescence and photodissociation of chlorobenzene

Energy Transfer and Bond Dissociation in the o‐chlorotoluene + H2/Cl2/HCl Collisions

Effects of the Substituents on the Energy Flow of Toluene Derivatives in Collisions with N2 and O2

Contact Info

Product

Resources

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Energy Transfer and Bond Dissociation in the o‐chlorotoluene + H₂/Cl₂/HCl Collisions

Effects of the Substituents on the Energy Flow of Toluene Derivatives in Collisions with N₂ and O₂