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

作者：Kannengiesser Raphaela^*; Stahl Wolfgang; Ha Vinh Lam Nguyen; Bailey William C

来源：Journal of Molecular Spectroscopy, 2015, 317: 50-53.

DOI：10.1016/j.jms.2015.09.007

• Microwave spectroscopy
• N-vinylformamide
• Nuclear quadrupole coupling constants
• Quantum chemical calculations

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 chi(aa) and chi(bb) - chi(cc), 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 B3PW9116-311+G(d,p)//MP2/6-311++G(d,p) nuclear quadrupole coupling constants - give spectroscopic parameters in excellent agreement with the experimental parameters.

• 出版日期2015-11