Theoretical study on the intracluster elimination channels for Mg+(CH3OH), Ca+(CH3OH), Mg+(NH3), and Ca+(NH3)

The Journal of Physical Chemistry. a
Ka Wai ChanZhi-Feng Liu

Abstract

The intracluster elimination reactions in solvated alkaline earth metal monocation clusters, M (+)L n , are known to be size-dependent, indicating links between chemical reactivity and the solvation environment controlled by the cluster size. For the methanol and ammonia clusters, there are a number of competing elimination channels involving the breaking of O-H, C-H, O-CH 3, or N-H bond. In this report, we focus on the four clusters with only one solvent molecule and systematically map out the reaction paths and intermediates. The interaction between the metal ion and the departing H atom or CH 3 group varies considerably, depending on the interaction between the metal ion and the remaining group. The understanding of the nature of these interactions and the evaluation of various theoretical levels in treating these reactions provide a solid base for the investigation of the solvation effects on the chemical reactivity of the larger clusters.

References

Aug 31, 2002·Chemistry : a European Journal·Chi-Kit Siu, Zhi-Feng Liu
Sep 5, 2002·Journal of the American Chemical Society·Chi-Kit SiuJohn S Tse
Oct 30, 2004·The Journal of Chemical Physics·James I LeeJames M Farrar
Jan 6, 2006·The Journal of Chemical Physics·Ka Wai ChanZhi-Feng Liu
Mar 7, 2005·Physical Chemistry Chemical Physics : PCCP·Chi-Kit Siu, Zhi-Feng Liu

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Citations

Jul 10, 2019·Journal of the American Society for Mass Spectrometry·Khadar Duale, Anthony J Stace
Feb 27, 2010·Chemistry : a European Journal·Detlef SchröderJoachim Sauer

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