School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China.
J Chem Phys. 2018 Oct 28;149(16):164306. doi: 10.1063/1.5048101.
The 1, 2, 3, 4-tetrafluorobenzene-water complex was investigated by pulsed-jet Fourier transform microwave spectroscopy. One isomer was detected in the jet expansion. calculations and non-covalent interaction (NCI) analysis were performed to characterize the intermolecular NCIs. In the observed isomer, the water molecule lies almost in the plane of the benzene ring acting as a proton donor to one of the fluorine atoms and as an acceptor to one of the hydrogen atoms forming a six-membered ring structure. The CH⋯O and H⋯FC bonding distances are determined to be 2.385(1) Å and 2.429(1) Å, respectively. The interaction energy is calculated to be -18.0 kJ mol at the SAPT2+(3)/aug-cc-pVDZ level of theory. The observed transitions exhibit splitting in the order of tens to hundreds of kHz due to the internal rotation of water moiety. The possible tunneling paths of water were investigated by calculations resulting in a barrier for an internal rotation of about 201 cm.
采用脉冲喷射傅里叶变换微波光谱法研究了 1,2,3,4-四氟苯-水复合物。在射流膨胀中检测到一种异构体。进行了计算和非共价相互作用（NCI）分析，以表征分子间的 NCI。在所观察到的异构体中，水分子几乎位于苯环平面内，作为质子供体与氟原子之一相互作用，作为氢原子之一的受体形成六元环结构。CH⋯O 和 H⋯FC 键长分别确定为 2.385(1) Å 和 2.429(1) Å。在 SAPT2+(3)/aug-cc-pVDZ 理论水平下，计算得到的相互作用能为-18.0 kJ mol。由于水分子的内部旋转，观察到的跃迁表现出几十到几百千赫兹的分裂。通过计算研究了水分子的可能隧穿路径，得出内部旋转的势垒约为 201 cm。
