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

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dc.identifier.uri http://dx.doi.org/10.15488/1951
dc.identifier.uri http://www.repo.uni-hannover.de/handle/123456789/1976
dc.contributor.author Evangelisti, Luca
dc.contributor.author Spada, Lorenzo
dc.contributor.author Li, Weixing
dc.contributor.author Blanco, Susana
dc.contributor.author López, Juan Carlos
dc.contributor.author Lesarri, Alberto
dc.contributor.author Grabow, Jens-Uwe
dc.contributor.author Caminati, Walther
dc.date.accessioned 2017-09-22T12:52:58Z
dc.date.available 2017-09-22T12:52:58Z
dc.date.issued 2017
dc.identifier.citation 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
dc.description.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. eng
dc.description.sponsorship MIUR
dc.description.sponsorship University of Bologna
dc.description.sponsorship MINECO-FEDER
dc.description.sponsorship Junta de Castilla y Leo´n
dc.language.iso eng
dc.publisher Cambridge : Royal Society of Chemistry
dc.relation.ispartofseries Physical Chemistry Chemical Physics 19 (2017), Nr. 1
dc.rights CC BY-NC 3.0 Unported
dc.rights.uri https://creativecommons.org/licenses/by-nc/3.0
dc.subject.ddc 540 | Chemie ger
dc.title A butterfly motion of formic acid and cyclobutanone in the 1:1 hydrogen bonded molecular cluster eng
dc.type Article
dc.type Text
dc.relation.issn 14639076
dc.relation.doi https://doi.org/10.1039/c6cp06941j
dc.bibliographicCitation.issue 1
dc.bibliographicCitation.volume 19
dc.bibliographicCitation.firstPage 204
dc.bibliographicCitation.lastPage 209
dc.description.version publishedVersion
tib.accessRights frei zug�nglich

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