Photodissociation Dynamics of C2H4BrCl: Nonadiabatic Dynamics with Intrinsic CsSymmetry

Lee, Kyoung Seok; Paul, Dababrata; Hong, Kiryong; Cho, Ha Na; Jung, Kwang‐Woo; Kim, Tae Kyu

doi:10.5012/bkcs.2009.30.12.2962

Cited by 6 publications

(1 citation statement)

References 32 publications

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“…Zhang and co‐workers [ 20 ] investigated 1,2‐bromochloroethane at 234 and 267 nm using the ion‐velocity imaging technique and observed a direct dissociation process from the simple C‐Br bond fission. Kim and co‐workers [ 21 ] studied the photodissociation dynamics of 1,2‐C 2 H 4 BrCl near 234 nm by ion‐velocity imaging and reached a similar conclusion as Zhang and co‐workers. The images of their Br fragments indicated that 1,2‐C 2 H 4 BrCl underwent a direct dissociation process, which originated from the simple C‐Br bond fission.…”

Section: Introductionsupporting

confidence: 56%

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C₂H₄⁺ and BrCl

Wen

et al. 2020

Int J of Quantum Chemistry

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Ab initio calculations for the concerted elimination of 1, 2-bromochloroethane monocation (1,2-C 2 H 4 BrCl +) to C 2 H 4 + and BrCl are performed using the Minnesota density functional M06-2X and the def2-TZVP basis set. Ab initio calculations are also carried out for the concerted elimination of 1,2-C 2 H 4 BrCl + to C 2 H 4 and BrCl + because the positive charge can be assigned to either moiety in the dissociative ionization process of 1,2-C 2 H 4 BrCl +. Our results demonstrate that the concerted elimination channel of 1,2-C 2 H 4 BrCl + to C 2 H 4 + and BrCl is preferred and that 1,2-C 2 H 4 BrCl + surpasses two energy barriers and then separates into C 2 H 4 + + BrCl through an asynchronous concerted process. Experimentally, we confirm that this elimination channel is from the dissociative ionization process of 1,2-C 2 H 4 BrCl + by using dc-slice imaging technique. The time-of-flight mass spectra of 1,2-bromochloroethane induced by femtosecond laser pulses show that C 2 H 4 + occurs at a laser intensity of 6.0 × 10 13 W/cm 2 , and BrCl + occurs at a higher laser intensity than C 2 H 4 +. This finding is consistent with the theoretical result that the appearance energy of C 2 H 4 + is lower than that of BrCl +. As such, the low-velocity component of BrCl + is absent from our sliced images.

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Section: Introductionsupporting

confidence: 56%

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C₂H₄⁺ and BrCl

Wen

et al. 2020

Int J of Quantum Chemistry

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C—Br Bond Dissociation Dynamics of Cyclopentyl Bromide near 234 nm^#

Kim

Islam

Kim

2015

Bulletin Korean Chem Soc

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Photodissociation dynamics of bromoiodomethane from the first and second absorption bands. A combined velocity map and slice imaging study

Poullain

Chicharro

Navarro

et al. 2018

Phys. Chem. Chem. Phys.

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The photodissociation dynamics of bromoiodomethane (CHBrI) have been investigated at the maximum of the first A and second A' absorption bands, at 266 and 210 nm excitation wavelengths, respectively, using velocity map and slice imaging techniques in combination with a probe detection of both iodine and bromine fragments, I(P), I*(P), Br(P) and Br*(P) via (2 + 1) resonance enhanced multiphoton ionization. Experimental results, i.e. translational energy and angular distributions, are reported and discussed in conjunction with high level ab initio calculations of potential energy curves and absorption spectra. The results indicate that in the A-band, direct dissociation through the 5A' excited state leads to the I(P) channel while I*(P) atoms are produced via the 5A' → 4A'/4A'' nonadiabatic crossing. The presence of Br and Br* fragments upon excitation to the A-band is attributed to indirect dissociation via a curve crossing between the 5A' with upper excited states such as the 9A'. The A'-band is characterized by a strong photoselectivity leading exclusively to the Br(P) and Br*(P) channels, which are likely produced by dissociation through the 9A' excited state. Avoided crossings between several excited states from both the A and A' bands entangle however the possible reaction pathways.

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Photodissociation Dynamics of C₂H₄BrCl: Nonadiabatic Dynamics with Intrinsic C_sSymmetry

Cited by 6 publications

References 32 publications

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C₂H₄⁺ and BrCl

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C₂H₄⁺ and BrCl

C—Br Bond Dissociation Dynamics of Cyclopentyl Bromide near 234 nm^#

Photodissociation dynamics of bromoiodomethane from the first and second absorption bands. A combined velocity map and slice imaging study

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Photodissociation Dynamics of C2H4BrCl: Nonadiabatic Dynamics with Intrinsic CsSymmetry

Cited by 6 publications

References 32 publications

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C2H4+ and BrCl

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C2H4+ and BrCl

C—Br Bond Dissociation Dynamics of Cyclopentyl Bromide near 234 nm#

Photodissociation dynamics of bromoiodomethane from the first and second absorption bands. A combined velocity map and slice imaging study

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Photodissociation Dynamics of C₂H₄BrCl: Nonadiabatic Dynamics with Intrinsic C_sSymmetry

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C₂H₄⁺ and BrCl

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C₂H₄⁺ and BrCl

C—Br Bond Dissociation Dynamics of Cyclopentyl Bromide near 234 nm^#