Rotational spectrum, structure, and chlorine nuclear quadrupole tensor of the vinyl fluoride–HCl dimer
Rotational spectrum, structure, and chlorine nuclear quadrupole tensor of the vinyl fluoride–HCl dimer
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氟乙烯-HCl二聚体的旋转光谱、结构和氯核四极张量
DOI：
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发表时间：
1990
期刊：
影响因子：
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通讯作者：
A. Legon
中科院分区：
文献类型：
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作者：
Z. Kisiel;P. Fowler;A. Legon
用脉冲喷嘴傅里叶变换微波光谱仪测量了氟乙烯与氯化氢形成的二聚体的基态转动光谱。对于三种同位素异构体CH 2CHF H 35 Cl、CH 2CHF H 37 Cl和CH 2CHF D 35 Cl，分别测定了转动常数A0、B 0和C 0;离心畸变常数ΔJ、ΔJK、δJ和δJK;以及Cl核四极耦合张量的分量χaa、χbb−χcc和χab。211和303能级的偶然近简并允许对非对角分量χab进行准确评估。对转动常数的解释建立了CH 2CHF取代HCl的近平面几何结构，HCl与F形成氢键，RF取代Cl=3.382（3）A。角CF = 116.1（1）°，有证据表明HCl亚基稍微位于平面外（φ=8.0±1.5°）。对角化Cl核四极耦合张量，得到主成分χxx，χyy和χzz，得到30 °角。
The ground‐state rotational spectrum of the dimer formed between vinyl fluoride and hydrogen chloride has been detected by using a pulsed‐nozzle Fourier‐transform microwave spectrometer. The rotational constants A0, B0, and C0; the centrifugal distortion constants ΔJ, ΔJK, δJ and δJK; and the components χaa, χbb−χcc, and χab of the Cl nuclear quadrupole coupling tensor have been determined for each of the three isotopomers CH2CHF⋅⋅⋅H 35Cl, CH2CHF⋅⋅⋅H 37Cl, and CH2CHF⋅⋅⋅D 35Cl. An accidental near degeneracy of the 211 and 303 levels allows an accurate evaluation of the off‐diagonal component χab. Interpretation of the rotational constants establishes a near‐planar geometry for CH2CHF⋅⋅⋅HCl, with HCl forming a hydrogen bond to F and RF⋅⋅⋅Cl=3.382(3) A. The angle CF⋅⋅⋅H is 116.1(1)° and there is some evidence that the HCl subunit lies slightly out of the plane (φ=8.0±1.5°). Diagonalization of the Cl nuclear quadrupole coupling tensor to give the principal components χxx, χyy, and χzz leads to an angle of 30....