Intermolecular Interactions in Bromo‑, Methyl‑, and Cyanoimidazole Derivatives

Materials containing bistable N–H···N
hydrogen
bonds, such as imidazole crystals, show promise for applications in
electronics. Herein, we examine the effect of imidazole functionalization
upon structural parameters relating to proton transfer, molecular
rotation, and order–disorder transitions. Three different substituents
are studied: methyl-, bromo-, and cyano-, resulting in steric, electronic,
and supramolecular modification of the imidazole core.

含有双稳态N–H···N氢键的材料（如咪唑（imidazole）晶体）在电子学领域展现出良好的应用潜力。本研究探讨咪唑官能化对与质子转移、分子旋转及有序-无序转变相关的结构参数的影响。本次研究选取三种不同取代基：甲基、溴基与氰基，分别实现咪唑母核的空间位阻、电子效应及超分子修饰。