The rotational spectrum, structure, and molecular properties of the ethylene–HCl dimer
The rotational spectrum, structure, and molecular properties of the ethylene–HCl dimer
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乙烯-HCl二聚体的旋转光谱、结构和分子性质
DOI：
10.1063/1.442316
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发表时间：
1981
影响因子：
4.4
通讯作者：
W. Flygare
中科院分区：
文献类型：
--
作者：
P. Aldrich;A. Legon;W. Flygare
乙烯和HCl之间形成的氢键二聚体的三个同位素物种已被观察到通过分配其旋转光谱使用脉冲，傅里叶变换微波光谱仪，其中气体混合物被脉冲到一个抽空的法布里-珀罗腔。光谱清楚地显示出在基态有一个非平面的、近扁长的、不对称的顶部（κ = −0.9880）。平衡结构与HCl在二聚体的C2对称轴上具有C2 V对称性，垂直于碳-碳键合轴，氢原子位于氯和乙烯分子之间，指向碳原子之间的中间。氯原子平均位于离乙烯分子边缘3.724埃的位置。得到了乙烯-H_（35）Cl二聚体的光谱常数：转动常数A = 25457（349），B = 2308.143（3），C = 2167.970（3）;氯核四极耦合常数χaa =-54.076（4），χbb = 27.970（3）.
Three isotopic species of a hydrogen bonded dimer formed between ethylene and HCl have been observed through assignment of their rotational spectra using a pulsed, Fourier transform microwave spectrometer in which a gas mixture is pulsed into an evacuated Fabry–Perot cavity. The spectra unambiguously reveal a nonplanar, near prolate, asymmetric top (κ = −0.9880) in its ground vibrational state. The equilibrium structure has C2V symmetry with the HCl on the C2 symmetry axis of the dimer, perpendicular to the carbon–carbon bonding axis with the hydrogen atom located between the chlorine and the ethylene molecule, pointing midway between the carbon atoms. The chlorine atom is situated, on average, 3.724 A from the edge of the ethylene molecule. The following spectroscopic constants have been obtained for the ethylene–H35Cl dimer: the rotational constants are A = 25 457(349), B = 2308.143(3), and C = 2167.970(3) in units of MHz; the chlorine nucleus quadrupole coupling constants are χaa = −54.076(4), χbb = 27...