Title

¹⁴N quadrupole coupling in the microwave spectra of N-vinylformamide

Authors

Raphaela Kannengießer, Rheinisch-Westfälische Technische Hochschule Aachen
Wolfgang Stahl, Rheinisch-Westfälische Technische Hochschule Aachen
Ha Vinh Lam Nguyen, Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA) - UMR 7583
William C. Bailey, Kean University

Document Type

Article

Publication Date

11-1-2015

Abstract

The microwave spectra of two conformers, trans and cis, of the title compound were recorded using two molecular beam Fourier transform microwave spectrometers operating in the frequency range 2-40 GHz, and aimed at analyses of their 14N quadrupole hyperfine structures. Rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants χaa and χbb-χcc, were all determined with very high accuracy. Two fits including 176 and 117 hyperfine transitions were performed for the trans and cis conformers, respectively. Standard deviations of both fits are close to the measurement accuracy of 2 kHz. Complementary quantum chemical calculations - MP2/6-311++G(d,p) rotational constants, MP2/cc-pVTZ centrifugal distortion constants, and B3PW91/6-311+G(d,p)//MP2/6-311++G(d,p) nuclear quadrupole coupling constants - give spectroscopic parameters in excellent agreement with the experimental parameters.

Publication Title

Journal of Molecular Spectroscopy

First Page Number

50

Last Page Number

53

DOI

10.1016/j.jms.2015.09.007

Recommended Citation

Kannengießer, Raphaela; Stahl, Wolfgang; Nguyen, Ha Vinh Lam; and Bailey, William C., "¹⁴N quadrupole coupling in the microwave spectra of N-vinylformamide" (2015). Kean Publications. 1830.
https://digitalcommons.kean.edu/keanpublications/1830