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

被引：18

作者：

Kannengiesser, Raphaela ^{[1
]}

Stahl, Wolfgang ^{[1
]}

Ha Vinh Lam Nguyen ^{[2
]}

Bailey, William C. ^{[3
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Phys Chem, D-52074 Aachen, Germany

[2] Univ Paris Est, Univ Paris Est & Paris Diderot, CNRS, LISA,UMR 7583, F-94010 Creteil, France

[3] Kean Univ, Dept Chem Phys, Union, NJ USA

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2015年 / 317卷

关键词：

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

D O I：

10.1016/j.jms.2015.09.007

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

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. (C) 2015 Elsevier Inc. All rights reserved.

引用

页码：50 / 53

页数：4

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