Thermal electron capture by some chlorobromopropanes

Barszczewska, W.; Kopyra, Janina; Wnorowska, J.; Szamrej, I.; Asfandiarov, N. L.; Pshenichnyuk, S. A.; Fal’ko, S. A.

doi:10.1140/epjd/e2005-00209-3

Cited by 5 publications

(3 citation statements)

References 13 publications

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“…According to both MP2 and B3LYP methods, the C−Cl bond dissociation energy in 1-bromo-2-chloroethane is slightly larger (0.12 and 0.03 eV, respectively) than that in bromochloromethane. However, the present finding is consistent with the nearly equal Br − and Cl − currents observed in CH 3 CHBrCH 2 Cl where the alkyl chain is longer, but the two halogen atoms are placed in vicinal positions as in 1-bromo-2-chloroethane. As a tentative explanation, the vertical anion state of 1-bromo-2-chloroethane could be formed in a vibrationally excited state, which strongly involves both C−Br and C−Cl stretching.…”

Section: Resultssupporting

confidence: 89%

“…In particular, in 1-bromo-3-chloropropane, even accounting for a contribution from Cl − of about 10% (see below) to the total cross section, the Br − current can be evaluated to be about 8 times larger than that of the 0.6 eV peak in 1-bromopropane . This result is in contrast with previous literature data, according to which the Br − current of 1-bromo-3-chloropropane would be only slightly larger than that of 1-bromopropane.…”

Section: Resultscontrasting

confidence: 74%

“…In the former, the Br − and Cl − currents were found to peak at about 0.3 and 0.8 eV, respectively, whereas in the latter, the Br − current peaks at 0.3 eV and the Cl − current at 0.5 eV. Several determinations of the Br − and Cl − peak energies in the DEA spectra of 1-bromo-3-chloropropane have recently been reported, − ranging from 0.3 to 0.47 eV for the former and from 0.4 to 0.75 eV for the latter.…”

Section: Resultsmentioning

confidence: 99%

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Empty Level Structure and Dissociative Electron Attachment Cross Sections in Bromo and Chloro Dihaloalkanes

Modelli

Jones

2009

J. Phys. Chem. A

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The energies of electron attachment associated with temporary occupation of the C-Br and/or C-Cl virtual sigma* orbitals of dichloro, bromochloro, and dibromo alkanes are measured in the gas phase with electron transmission spectroscopy (ETS). The corresponding orbital energies of the neutral molecules, supplied by HF/6-31G(d)//MP2/6-31G(d) calculations and scaled using an empirically calibrated linear equation, are compared with the experimental vertical attachment energies (VAEs). The largest energy splittings between the first two sigma* anion states are found in the methane derivatives, but two distinct resonances are also observed in the bromochloro and dibromo ethane derivatives. The temporary anions observed in ETS may dissociate, producing Br(-) and Cl(-) negative fragments with widely varying cross sections over the dihaloalkanes studied. The absolute total dissociative electron attachment (DEA) cross sections are evaluated, and their peak values are compared with the corresponding VAEs. In the mixed bromochloro alkanes, the relative intensities of the Br(-) and Cl(-) anion currents detected with a mass filter are also evaluated.

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Section: Resultssupporting

confidence: 89%

Section: Resultscontrasting

confidence: 74%