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Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations


Borjas Nevarez, Rosendo; Kim, Eunja; Childs, Bradley C; Braband, Henrik; Bigler, Laurent; Stalder, Urs; Alberto, Roger; Weck, Philippe F; Poineau, Frederic (2019). Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations. SN Applied Sciences, 1(5):392.

Abstract

Zirconium tetrachloride was synthesized from the reaction between zirconium metal and chlorine gas at 300 °C and was analyzed by electron impact mass spectrometry (EI-MS). Substantial fragmentation products of ZrCl4 were observed in the mass spectra, with ZrCl3 being the most abundant species, followed by ZrCl2, ZrCl, and Zr. The predicted geometry and kinetic stability of the fragments previously mentioned were investigated by density functional theory (DFT) calculations. Energetics of the dissociation processes support the most stable fragment to be ZrCl3 while the least abundant are ZrCl and ZrCl2.

Abstract

Zirconium tetrachloride was synthesized from the reaction between zirconium metal and chlorine gas at 300 °C and was analyzed by electron impact mass spectrometry (EI-MS). Substantial fragmentation products of ZrCl4 were observed in the mass spectra, with ZrCl3 being the most abundant species, followed by ZrCl2, ZrCl, and Zr. The predicted geometry and kinetic stability of the fragments previously mentioned were investigated by density functional theory (DFT) calculations. Energetics of the dissociation processes support the most stable fragment to be ZrCl3 while the least abundant are ZrCl and ZrCl2.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:1 May 2019
Deposited On:11 Feb 2020 16:31
Last Modified:16 Feb 2020 07:08
Publisher:Springer
ISSN:2523-3963
OA Status:Closed
Publisher DOI:https://doi.org/10.1007/s42452-019-0410-y

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