Solid-State Structures of Trialkylbismuthines BiR3 (R = Me, i‑Pr)

Two trialkylbismuthines BiR3 (R = Me (1), i-Pr (2)) were structurally characterized by single-crystal X-ray diffraction. Single crystals were grown using an IR-laser-assisted technique. 1 forms short intermolecular Bi···Bi interactions in the solid state, which were further investigated through quantum chemical computations with ab initio coupled cluster and dispersion-corrected density functional methods.两种三烷基铋类化合物BiR₃（R分别为甲基(1)、异丙基(2)）通过单晶X射线衍射完成了结构表征。其单晶采用红外激光辅助技术制备得到。化合物1在固态下形成了短程分子间Bi···Bi相互作用，后续通过从头算耦合簇方法与色散校正密度泛函方法开展量子化学计算，对该相互作用进行了深入研究。