title: Two Conformers of N,N-Diethylpropionamide As Observed by Microwave Spectroscopy and Quantum Chemistry.
abstract: The microwave spectra of two conformers of N,N-diethylpropionamide were recorded using a molecular beam Fourier transform microwave spectrometer operating in the frequency range 2-26.5 GHz. Hyperfine splittings arising from the (14)N quadrupole coupling effect were observed and analyzed. Fits using a rigid rotor model with centrifugal distortion correction and first-order perturbation approach for the quadrupole coupling yielded highly accurate molecular parameters and standard deviations within the measurement accuracy for both conformers. Complementary quantum chemical calculations were carried out for a conformational analysis, theoretical values of the spectroscopic constants, and the (14)N nuclear quadrupole coupling constants.
authors.affiliation: Institute of Physical Chemistry, RWTH Aachen University , Landoltweg 2, D-52074 Aachen, Germany.
authors.forename: Raphaela
authors.initials: R
authors.lastname: Kannengießer
authors.affiliation: Institute of Physical Chemistry, RWTH Aachen University , Landoltweg 2, D-52074 Aachen, Germany.
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Stahl
authors.affiliation: Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université Paris Diderot , 61 avenue du Général de Gaulle, F-94010 Créteil cedex, France.
authors.forename: Ha Vinh Lam
authors.initials: HV
authors.lastname: Nguyen