کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1406191 | 1501789 | 2012 | 8 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Matrix-isolation and ab initio study of the complex between formic acid and xenon Matrix-isolation and ab initio study of the complex between formic acid and xenon](/preview/png/1406191.png)
We report on the identification of the complexes of formic acid (FA) and Xe in an argon matrix. The geometries, interaction energies, reaction barriers, and vibrational spectra of the FA⋯Xe complexes are calculated at the MP2 level of theory. The calculations reveal four structures for the trans-FA⋯Xe complex and four structures for the cis-FA⋯Xe complex. In the experiments, two structures of the trans-FA⋯Xe complex are observed after deposition of FA/Xe/Ar matrices, with and without OH⋯Xe interaction (H-bonded and non-H-bonded structures). The cis-FA⋯Xe complex was synthesized by vibrational excitation of the non-H-bonded trans-FA⋯Xe complex. The non-H-bonded and H-bonded structures of the cis-FA⋯Xe complex are observed after the excitation. The decay of the H-bonded and non-H-bonded cis-FA⋯Xe complexes in an argon matrix is, respectively, substantially slower and faster compared to the cis-FA monomer. This observation is explained by the different tunnelling barriers for these species.
► Four trans-FA⋯Xe and four cis-FA⋯Xe complexes are predicted theoretically.
► Two trans-FA⋯Xe and two cis-FA⋯Xe complexes are found experimentally.
► Stabilization of cis-FA is observed in the H-bonded complex.
► Destabilization of cis-FA is observed in the non-H-bonded complex.
Journal: Journal of Molecular Structure - Volume 1025, 10 October 2012, Pages 132–139