A butterfly motion of formic acid and cyclobutanone in the 1:1 hydrogen bonded molecular cluster

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Evangelisti, L.; Spada, L.; Li, W.; Blanco, S.; Lopez, J.C. et al.: A butterfly motion of formic acid and cyclobutanone in the 1:1 hydrogen bonded molecular cluster. In: Physical Chemistry Chemical Physics 19 (2017), Nr. 1, S. 204-209. DOI: https://doi.org/10.1039/c6cp06941j

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To cite the version in the repository, please use this identifier: https://doi.org/10.15488/1951

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Abstract: 
Upon supersonic expansion, formic acid and cyclobutanone (CBU) form a molecular cluster in which the two constituent molecules, linked by OH⋯O and CH⋯O hydrogen bonds, undergo a rapid interconversion between two equivalent forms. The tunneling motion takes place through the rupture and reformation of the C–H⋯O hydrogen bond between the carbonyl oxygen of HCOOH and one of the two hydrogen atoms of the methylenic group adjacent to the cyclobutanone keto group. From the microwave spectra, tunneling energy splittings (ΔE01) have been determined for the parent (1122.756(3) MHz), DCOOH⋯CBU (1084.538(1) MHz) and HCOOD⋯CBU (1180.282(4) MHz) isotopic species. From these splittings, the potential barrier to interconversion has been calculated to be B2 = 39.7(5) cm−1. The tunneling pathway is an asymmetric butterfly-like motion between the two moieties of the adduct, with a barrier at a configuration in which the ring plane of cyclobutanone is coplanar with formic acid.
License of this version: CC BY-NC 3.0 Unported
Document Type: article
Publishing status: publishedVersion
Issue Date: 2017
Appears in Collections:Naturwissenschaftliche Fakultät

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1 image of flag of Germany Germany 45 84.91%
2 image of flag of Russian Federation Russian Federation 2 3.77%
3 image of flag of Vietnam Vietnam 1 1.89%
4 image of flag of Iran, Islamic Republic of Iran, Islamic Republic of 1 1.89%
5 image of flag of United Kingdom United Kingdom 1 1.89%
6 image of flag of Spain Spain 1 1.89%
7 image of flag of Czech Republic Czech Republic 1 1.89%
8 image of flag of Anonymous Proxy Anonymous Proxy 1 1.89%

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