Two Conformers of N,N-Diethylpropionamide As Observed by Microwave Spectroscopy and Quantum Chemistry | Zendy

Raphaela Kannengießer | Zendy; Wolfgang Stahl | Zendy; Ha Vinh Lam Nguyen | Zendy

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Two Conformers of N,N-Diethylpropionamide As Observed by Microwave Spectroscopy and Quantum Chemistry

Author(s) -

Raphaela Kannengießer,

Wolfgang Stahl,

Ha Vinh Lam Nguyen

Publication year - 2016

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/acs.jpca.6b03191

Subject(s) - conformational isomerism , rotational spectroscopy , quantum chemistry , microwave , spectroscopy , chemistry , molecular spectroscopy , physics , nuclear magnetic resonance , quantum mechanics , molecule , supramolecular chemistry

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.

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