• Keine Ergebnisse gefunden

Trifluoroacetic Acid; r0

N/A
N/A
Protected

Academic year: 2022

Aktie "Trifluoroacetic Acid; r0"

Copied!
1
0
0

Wird geladen.... (Jetzt Volltext ansehen)

Volltext

(1)

Trifluoroacetic Acid; r

0

-Structure, Partial Substitution Structure and Deuterium Nuclear Quadrupole Coupling Studied by Molecular Beam Microwave Fourier Transform Spectroscopy and by ab initio Calculations

S. Antolinez, J. L. Alonso, H. Dreizler

a

, E. Hentrop

a

, and D. H. Sutter

a Departamento de Quimica Fisica, Facultad de Ciencias, Universidad de Valladolid, 47005 Valladolid, Spain

aInstitut f¨ur Physikalische Chemie, Universit¨at Kiel, Olshausenstr. 40, D-24098 Kiel Reprint requests to Prof. D. H. S.; e-mail: sutter@phc.uni-kiel.de

Z. Naturforsch. 54 a, 524–538 (1999); received August 3, 1999

Dedicated to Prof. Dr. H. D. Rudolph, Ulm, on occasion of his 75thbirthday

We report the assignment and analysis of all stable monosubstituted isotopomers of trifluoroacetic acid. The13C and18O isotopomers were observed in natural abundance. The rotational constants and quartic centrifugal constants are presented. The rotational constants are used to derive a partial substitution structure and a complete r0structure for future comparison with the corresponding values in hydrogen bridged bimolecules containing trifluoroacetic acid as a subunit. The deuterium nuclear quadrupole coupling constants are derived from the hfs-splittings of low-J rotational transitions of the CF3COOD isotopomer. The results of ab initio quantum chemical calculations are presented, which were carried out to assist in the assignment of the rotational spectra of the isotopomers and for comparison with the experimental molecular parameters.

Key words: Microwave Spectroscopy; Structure; D-hfs; Vibrational Averaging;

ab initio Calculations.

Referenzen

ÄHNLICHE DOKUMENTE

Coomassie stained SDS-PAGE and Western blot analysis identified the YdgR protein, and uptake experiments with the fluorescent dipeptide β-Ala-Lys-AMCA in bacterial cells

The residue was stirred in diethyl ether (30 mL) for further 3 h, and the result- ing precipitate was filtered to give after recrystallization from DMSO/diethyl ether 3.5 g (75 %) of

a Department of Environmental Chemistry, Faculty of Engineering, Kyushu Kyoritsu University, 1Ð8 Jiyugaoka, Yahatanishi, Kitakyushu 807Ð8585, Japan.. b Department of

Induction of Hydroxycinnamic Acid Amides and Tryptophan by Jasmonic Acid, Abscisic Acid and Osmotic Stress in Barley Leaves.. Yuki Ogura, Atsushi Ishihara* and

The 35 Cl NQR spin-lattice re- laxation caused by the modulation of the EFG due to the motion of nearby ammonium ions was observed in the high-temperature phase of each compound..

[ -(Dichloromethylsilyl)ethyl]-dichloroborane-dimethylsulfide has been synthesized by the reaction of dichloromethylvinylsilane with dichloroborane-dimethylsulfide and its

This work has been digitalized and published in 2013 by Verlag Zeitschrift für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under

First, to estimate inherent errors of the parallel beam electron diffraction (PBED) method, test diffraction patterns for GaAs in [053] zone axis have been simulated in frozen