Department of Chemistry, University of Bologna, via Selmi 2, I-40126 Bologna, Italy.
Phys Chem Chem Phys. 2011 Aug 21;13(31):14092-6. doi: 10.1039/c1cp20751b. Epub 2011 May 20.
We measured the molecular beam Fourier transform microwave spectra of six isotopologues of the 1 : 1 adduct of CH(3)CHClF with water. Water prefers to form an O-H···F rather than an O-H···Cl hydrogen bond. This is just the contrary of what was observed in the chlorofluoromethane-water adduct, where an O-H···Cl link was formed (W. Caminati, S. Melandri, A. Maris and P. Ottaviani, Angew. Chem., Int. Ed., 2006, 45, 2438). The water molecule is linked with an O-H···F bridge to the fluorine atom, with r(F···H(w)) = 2.14 Å, and with two C-H···O contacts to the alkyl hydrogens with r(C(1)-H(1)···O(w)) = 2.75 Å and r(C(2)-H(2)···O(w)) = 2.84 Å, respectively. Besides the rotational constants, the quadrupole coupling constants of the chlorine atom have been determined. In addition, information on the internal dynamics has been obtained.
我们测量了 CH(3)CHClF 与水形成的 1:1 加合物的六种同位素的分子束傅里叶变换微波光谱。水更喜欢形成 O-H···F 氢键，而不是 O-H···Cl 氢键。这与氯氟甲烷-水加合物的情况正好相反，在氯氟甲烷-水加合物中形成了 O-H···Cl 键（W. Caminati、S. Melandri、A. Maris 和 P. Ottaviani，Angew. Chem.，Int. Ed.，2006，45，2438）。水分子通过 O-H···F 桥与氟原子相连，r(F···H(w)) = 2.14 Å，与两个 C-H···O 接触烷基氢，r(C(1)-H(1)···O(w)) = 2.75 Å 和 r(C(2)-H(2)···O(w)) = 2.84 Å。除了旋转常数外，还确定了氯原子的四极耦合常数。此外，还获得了关于内部动力学的信息。
