2024-03-29T07:15:08Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/218452021-06-23T11:51:24Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
Evangelisti, Luca
Spada, Lorenzo
Li, Weixing
Blanco Rodríguez, Susana
López Alonso, Juan Carlos
Lesarri Gómez, Alberto Eugenio
Grabow, Jens-Uwe
Caminati, Walther
2017
Producción Científica
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.
application/pdf
http://uvadoc.uva.es/handle/10324/21845
eng
Royal Society of Chemistry
Physical chemistry
A butterfly motion of formic acid and cyclobutanone in the 1:1 hydrogen bonded molecular cluster
info:eu-repo/semantics/article
TEXT
UVaDOC. Repositorio Documental de la Universidad de Valladolid
Hispana