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Hydrogen bonds in 1,4-dioxane/ammonia binary clusters.

Tujin Shi1, Jianhong Ge, Yunwu Zhang

  • 1The State Key Laboratory of Molecular Reaction Dynamics, Center for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China. shitujin@yorku.ca

The Journal of Chemical Physics
|July 23, 2004
PubMed
Summary
This summary is machine-generated.

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Synchrotron radiation studies reveal photoionization and dissociation mechanisms of 1,4-dioxane/ammonia clusters. The dominant pathways involve 1,4-dioxane cation formation and proton transfer, yielding stable protonated cluster ions.

Area of Science:

  • Physical Chemistry
  • Chemical Physics
  • Molecular Spectroscopy

Background:

  • Investigating molecular clusters provides insights into intermolecular forces and reaction mechanisms.
  • Synchrotron radiation offers a tunable energy source for probing electronic states and photoinduced processes.

Purpose of the Study:

  • To elucidate the photoionization and dissociation pathways of 1,4-dioxane/ammonia clusters.
  • To determine the mechanisms governing the formation of various cluster ions.

Main Methods:

  • Photoionization and dissociation experiments using synchrotron radiation.
  • Supersonic expansion for cluster formation.
  • Ab initio molecular orbital calculations and density functional theory for structural and energetic analysis.

Related Experiment Videos

Main Results:

  • Major product ions identified as 1,4-dioxane cation and protonated cluster ions M(NH(3))(n)H+.
  • Low intensities observed for unprotonated cluster ions M(NH(3))(n)+.
  • Calculations revealed optimized geometries and potential energy surfaces for neutral and ionic clusters.
  • Identified dominant photoionization channels, including direct dissociation and intracluster proton transfer.

Conclusions:

  • The most probable photoionization channel involves electron ejection from the highest occupied molecular orbital, leading to M+ and (NH(3))(2).
  • Intracluster proton transfer following electron ejection from the second highest occupied molecular orbital yields stable protonated cluster ions M(NH(3))H+ and NH(2) radical.