Solvation effects on the intracluster elimination channels in M+(L)n, where M+= Mg+ and Ca+, L = CH3OH, and NH3, and n = 2-6

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

Abstract

The methanol and ammonia solvated Ca (+) or Mg (+) clusters are known to go through intracluster H or CH 3 eliminations which are typically switched on just below n = 6. By first principles calculations at the B3LYP/6-311+G** level, we have identified the transition structures, activation barriers, and energy changes in these reactions for clusters with 2-6 solvent molecules. The activation barrier is crucial to explain the previously reported experimental results. While increasing number of solvent molecules stabilizes a transition structure, the increasing presence of solvent molecules in the first solvation shell makes it difficult for the metal ion to assist the bond breaking through its interaction with the departing H atom or CH 3 group. The balance of these two factors determines whether a particular elimination channel could be switched on.

References

Aug 31, 2002·Chemistry : a European Journal·Chi-Kit Siu, Zhi-Feng Liu
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
Aug 30, 2008·The Journal of Physical Chemistry. a·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

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