RT info:eu-repo/semantics/article
T1 A butterfly motion of formic acid and cyclobutanone in the 1:1 hydrogen bonded molecular cluster
A1 Evangelisti, Luca
A1 Spada, Lorenzo
A1 Li, Weixing
A1 Blanco Rodríguez, Susana
A1 López Alonso, Juan Carlos
A1 Lesarri Gómez, Alberto Eugenio
A1 Grabow, Jens-Uwe
A1 Caminati, Walther
K1 Physical chemistry
AB 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.
PB Royal Society of Chemistry
SN 1463-9076
YR 2017
FD 2017
LK http://uvadoc.uva.es/handle/10324/21845
UL http://uvadoc.uva.es/handle/10324/21845
LA eng
NO Physical Chemistry Chemical Physics,  2016
NO Producción Científica
DS UVaDOC
RD 08-ago-2024