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首页> 外文期刊>Journal of Molecular Spectroscopy >Microwave spectrum and molecular structure of the 1-chloro-1- fluoroethylene-hydrogen fluoride complex
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Microwave spectrum and molecular structure of the 1-chloro-1- fluoroethylene-hydrogen fluoride complex

机译：1-氯-1-氟乙烯-氟化氢配合物的微波光谱和分子结构

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Guided by ab initio calculations, Fourier transform microwave spectra in the 8-22 GHz region are obtained for six isotopomers of the complex formed between 1-chloro-1-fluoroethylene and hydrogen fluoride. These include both ~(35)Cl- and ~(37)Cl-containing CH_2CClF with HF and DF, as well as ~(13)CH_2C~(35)ClF and CH ~(213)C~(35)ClF with HF. Analysis of the spectra determines the rotational constants, the complete chlorine quadrupole hyperfine coupling tensors in both the inertial and principal electric field gradient axis systems, and where appropriate, the diagonal components of the deuterium quadrupole coupling tensors. Spin-spin hyperfine structure is resolved and analyzed for CH_2C~(35)ClF-HF and CH_2C ~(37)ClF-HF. The inertial information contained in the rotational constants combined with the HF and DF hyperfine interaction constants provides the structure for CH_2CClF-HF: a primary, hydrogen bonding interaction existing between the HF donor and the F atom acceptor on the 1-chloro-1-fluoroethylene moiety, while a secondary interaction occurs between the fluorine atom on the HF molecule and the H atom cis to the hydrogen-bonded F atom on the substituted ethylene, which causes the hydrogen bond to deviate from linearity. This is analogous to the structure obtained for 1-chloro-1-fluoroethylene-acetylene [H.O. Leung, M.D. Marshall, D.D. Grimes, J. Chem. Phys. 134 (2011) 034303] and similar to that of 1,1-difluoroethylene-HF [H.O. Leung, M.D. Marshall, T.L. Drake, T. Pudlik, N. Savji, D.W. McCune, J. Chem. Phys. 131 (2009) 204301], and indeed as with the acetylene complexes, to within experimental uncertainty, the intermolecular interactions in CH _2CClF-HF and its 1,1-difluoroethylene counterpart are practically indistinguishable.
机译：通过从头算计算，获得了1-氯-1-氟乙烯与氟化氢之间形成的配合物的六种异构体的8-22 GHz范围内的傅立叶变换微波光谱。这些包括〜（35）Cl-和〜（37）Cl含HF和DF的CH_2CClF以及〜（13）CH_2C〜（35）ClF和CH〜（213）C〜（35）ClF含HF 。频谱分析确定了旋转常数，惯性和主电场梯度轴系统中完整的氯四极超精细耦合张量，以及在适当的情况下氘四极耦合张量的对角分量。解析并分析了自旋自旋超精细结构的CH_2C〜（35）ClF-HF和CH_2C〜（37）ClF-HF。旋转常数中包含的惯性信息与HF和DF超细相互作用常数结合提供了CH_2CClF-HF的结构：HF供体与1-氯-1-氟乙烯上的F原子受体之间存在主要的氢键相互作用当在HF分子上的氟原子和H原子与取代的乙烯上的氢键合的F原子顺式之间发生二次相互作用时，这导致氢键偏离线性。这类似于对于1-氯-1-氟乙烯-乙炔[H.O.]所获得的结构。梁医学博士马歇尔医学博士Grimes，J.Chem。物理134（2011）034303]，类似于1,1-二氟乙烯-HF [H.O.梁医学博士马歇尔德雷克·T·普德利克·德·萨维吉·D.W。 McCune，化学杂志。物理131（2009）204301]，实际上与乙炔配合物一样，在实验不确定性范围内，CH _2CClF-HF及其1,1-二氟乙烯对应物之间的分子间相互作用几乎无法区分。

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