Show simple item record

dc.creatorEvangelisti, Lucaen_US
dc.creatorFeng, Gangen_US
dc.creatorGou, Qianen_US
dc.creatorCaminati, Waltheren_US
dc.creatorGrabow, Jens-Uween_US
dc.date.accessioned2012-07-09T19:16:53Z
dc.date.available2012-07-09T19:16:53Z
dc.date.issued2012en_US
dc.identifier2012-RH-11en_US
dc.identifier.urihttp://hdl.handle.net/1811/52304
dc.descriptionAuthor Institution: Dipartimento di Chimica "G. Ciamician" dell'Universita, Via Selmi 2, I-40126 Bologna, Italy; Lehrgebiet Physikalische Chemie A, Institut fur Physikalische; Chemie und Elektrochemie, Universtat Hannover, Callinstr. 3A, D-30167 Hannover, Germanyen_US
dc.description.abstractIf halogen containing molecules form complexes and several non-convalent interactions are possible, subtle effects can determine the globally most stable conformation. While, intuitively, one might assume that hydrogen bonds are the dominating interactions, halogen haloge bonds can be competitive or even most important. Most investigations of halogen bonds come from X-ray diffraction in solid state or sometimes vibrational spectroscopy in (cryo)-solutions. However, the structural results obtained in condensed phase might be biased by lattice, matrix or solvent effects. Perhalogenated hydrocarbons are found to prefer halogen rather then hydrogen bonds in complexes with other species, even when the partner molecule is water. In the case of F$_3$CCl-H$_2$O the water molecule undergoes an almost free rotation with respect to the Cl...O connection, making the complex an effective symmetric top. What will happen to the complex when water is substituted with a heavier, but still C$_{2v}$ symmetric molecule? Formed in the supersonic-jet expansion we measured the Fourier transform microwave spectra of two isotopologs of the 1:1 adduct of CF$_{3}$Cl with dimethylether (DME) to determine its native global minimum shape and dynamics. The structural and dynamical information encoded in the rotational spectra is consitent with a global minimum conformation that forms a F$_3$C-Cl...O halogen bond, and an almost free rotation of the -CF3 group. Besides the rotational constants and information on the internal dynamics, the quadrupole coupling constants of the chlorine atom have been determined.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleHALOGEN BOND AND INTERNAL MOTIONS: THE LOW-BARRIER CASE OF CF$_3$Cl-DIMETHYLETHERen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


Files in this item

Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail
Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record