Kalout Hanine, Boubegtiten-Fezoua Zahia, Maurel François, Hellwig Petra, Ferlay Sylvie
Université de Strasbourg-CNRS, UMR 7140, F-67000 Strasbourg, France.
Université Paris Cité, CNRS, ITODYS, F-75013 Paris, France.
Phys Chem Chem Phys. 2022 Jun 22;24(24):15103-15109. doi: 10.1039/d2cp01336c.
The far infrared (FIR) and Raman fingerprints of the halogen bond in two representative 1D halogen bonded networks based on the recognition of TFIB, tetrafluorodiiodobenzene, with piperazine or azopyridine, have been accurately identified. It was demonstrated that the signature of the halogen bonding in the solid state, especially the N⋯I signal can be simply and directly evidenced in the far infrared region. The DFT theoretical calculations identified the N⋯I interaction in the molecular crystals and allowed estimation of the corresponding energies and distances of the involved halogen bonds, in accordance with the cristallographic data.
基于四氟二碘苯（TFIB）与哌嗪或偶氮吡啶的识别作用，在两个具有代表性的一维卤素键合网络中，卤素键的远红外（FIR）和拉曼指纹图谱已被准确识别。结果表明，固态中卤素键的特征，尤其是N⋯I信号，可在远红外区域简单直接地得到证实。密度泛函理论（DFT）计算确定了分子晶体中的N⋯I相互作用，并能够根据晶体学数据估算相关卤素键的相应能量和距离。
