Gas phase reactions of protonated chlorine, Cl2H+, with H2 (D2) and CH4. A mass spectrometric and theoretical study.

Petris, G. DE; Pepi, F.; Rosi, M.

doi:10.1016/S0009-2614(99)00313-9

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FT-ICR (Fourier Transform Ion Cyclotron Resonance) experiments showed that the reaction of Cl2H+ with H2 (rate coefficient 6.3±1.0 cm3 s−1 molecule−1 at 298 K) yields ClH2+ ions, identified as protonated hydrochloric acid by CAD (Collisionally Activated Decomposition) mass spectrometry. Calculations performed at the B3LYP and CCSD(T) levels of theory show that the reaction involves insertion of the terminal Cl atom of Cl2H+ into the H–H bond, which accounts for the experimental observation that ClD2+ but not ClHD+ is formed from the reaction of Cl2H+ with D2. The same Cl+ insertion mechanism characterizes the reaction of Cl2H+ with CH4, whose product was identified as protonated methyl chloride, CH3ClH+, by CAD mass spectrometry.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11573/13216

Titolo:	Gas phase reactions of protonated chlorine, Cl2H+, with H2 (D2) and CH4. A mass spectrometric and theoretical study.
Autori interni:	DE PETRIS, GIULIA PEPI, Federico
Data di pubblicazione:	1999
Rivista:	CHEMICAL PHYSICS LETTERS
Abstract:	FT-ICR (Fourier Transform Ion Cyclotron Resonance) experiments showed that the reaction of Cl2H+ with H2 (rate coefficient 6.3±1.0 cm3 s−1 molecule−1 at 298 K) yields ClH2+ ions, identified as protonated hydrochloric acid by CAD (Collisionally Activated Decomposition) mass spectrometry. Calculations performed at the B3LYP and CCSD(T) levels of theory show that the reaction involves insertion of the terminal Cl atom of Cl2H+ into the H–H bond, which accounts for the experimental observation that ClD2+ but not ClHD+ is formed from the reaction of Cl2H+ with D2. The same Cl+ insertion mechanism characterizes the reaction of Cl2H+ with CH4, whose product was identified as protonated methyl chloride, CH3ClH+, by CAD mass spectrometry.
Handle:	http://hdl.handle.net/11573/13216
Appare nelle tipologie:	01.a Pubblicazione su Rivista

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