School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China.
J Chem Phys. 2018 Apr 21;148(15):154302. doi: 10.1063/1.5024984.
The rotational spectra of two isotopologues have been recorded and interpreted for the van der Waals complex chlorotrifluoroethylene-argon, by using pulsed jet Fourier transform microwave technique. Argon locates out of the ethylene plane, in the FCCF cavity of chlorotrifluoroethylene. The preference of the CFCl side over CF can be attributed to the presence of "π-hole" over the double bond in chlorotrifluoroethylene. Non-covalent interaction analysis indicated that the van der Waals interaction occurs between argon and two sites of chlorotrifluoroethylene (the π-system and the F atom of the CFCl top). The steric effect between Ar and the C-Cl bond repulses the Ar atom toward the C-F side.
采用脉冲射流傅里叶变换微波技术记录并解析了氯三氟乙烯-氩的两种同位素异构体的转动光谱。氩位于氯三氟乙烯的 FCCF 腔内，不在乙烯平面上。氯三氟乙烯双键上的“π-hole”导致 CFCl 侧优先于 CF 侧。非共价相互作用分析表明，范德华相互作用发生在氩原子和氯三氟乙烯的两个位点（π体系和 CFCl 顶端的 F 原子）之间。Ar 与 C-Cl 键之间的空间位阻效应将 Ar 原子推向 C-F 侧。
