Department of Chemistry, Eastern Illinois University, 600 Lincoln Avenue, Charleston, IL 61920, USA.
Phys Chem Chem Phys. 2013 Nov 7;15(41):18148-54. doi: 10.1039/c3cp53399a.
The rotational spectra for the normal isotopic species and for six (13)C singly substituted isotopologues (in natural abundance) of the fluorobenzene···acetylene (C6H5F···HCCH) weakly bound dimer have been measured in the 6.5-18.5 GHz region using chirped-pulse Fourier-transform microwave spectroscopy. The HCCH molecule interacts with the fluorobenzene via a CH···π contact and is determined to lie almost over the center of, and approximately perpendicular to, the aromatic ring, with an H···π distance (perpendicular distance from the H atom to the ring plane) of around 2.492(47) Å; a slight tilt of HCCH towards the para carbon atom of the fluorobenzene is evident. Binding energies of this complex and related benzene and fluorobenzene dimers obtained from the pseudodiatomic approximation are compared and indicate that fluorobenzene···acetylene lies among the more weakly bound of the complexes exhibiting some type of CH···π interaction.
已使用啁啾脉冲傅里叶变换微波光谱法在 6.5-18.5 GHz 区域内测量了正常同位素物种以及苯乙炔（C6H5F···HCCH）弱束缚二聚体的六个（13）C 单取代同位素（天然丰度）的旋转光谱。HCCH 分子通过 CH···π 接触与氟苯相互作用，并且被确定几乎位于芳香环的中心，并且大致垂直于该环，H···π 距离（H 原子到环平面的垂直距离）约为 2.492(47) Å；HCCH 略微向氟苯的对位碳原子倾斜。从拟二原子近似获得的该复合物和相关的苯和氟苯二聚体的结合能进行了比较，表明氟苯···乙炔属于表现出某种 CH···π 相互作用的结合较弱的复合物之一。
