Calculation of the anion and neutral thermochemistry of c-C₅F₆Cl₂ and c-C₆F₈Cl₂

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• 作者：Millera ; Thomas M. ; Van Doren ; Jane M. ; Morris ; Robert A. ; Viggiano ; A.A.
• 关键词：Density functional theory ; 1 ; 2-Dichlorohexafluorocyclopentene ; 1 ; 2-Dichlorooctafluorocyclohexene ; Negative ions ; Electron attachment ; Electron affinity
• 刊名：International Journal of Mass Spectrometry
• 出版年：2001
• 出版时间：February 15, 2001
• 年：2001
• 卷：205
• 期：1-3
• 页码：271-276
• 全文大小：95.1 K

文摘

Density functional calculations have been carried out to determine the energetics related to nondissociative and dissociative electron attachment to c-C₅F₆Cl₂ (1,2-dichlorohexafluorocyclopentene) and c-C₆F₈Cl₂ (1,2-dichlorooctafluorocyclohexene). Becke’s three-parameter functional B3PW91 was used with the 6-311+G(3df) basis set to determine total energies of the parent neutrals and anions, and of dissociation fragments, at 0 and 298 K. From these total energies, electron affinities, bond enthalpies, and electron attachment reaction enthalpies were determined. The electron affinities of c-C₅F₆Cl₂ and c-C₆F₈Cl₂ were found to be 1.17 and 1.46 eV, respectively. Implications for the experimental results are discussed, notably that dissociative electron attachment to c-C₅F₆Cl₂ (and probably to c-C₆F₈Cl₂ as well) is endothermic.