Department of Chemistry, McMaster University, Hamilton, ON, L8S 4M1, Canada.
Angew Chem Int Ed Engl. 2016 Oct 24;55(44):13780-13783. doi: 10.1002/anie.201607583. Epub 2016 Sep 30.
The potent oxidizer and highly shock-sensitive binary noble-gas oxide XeO interacts with CH CN and CH CH CN to form O XeNCCH , O Xe(NCCH ) , O XeNCCH CH , and O Xe(NCCH CH ) . Their low-temperature single-crystal X-ray structures show that the xenon atoms are consistently coordinated to three donor atoms, which results in pseudo-octahedral environments around the xenon atoms. The adduct series provides the first examples of a neutral xenon oxide bound to nitrogen bases. Raman frequency shifts and Xe-N bond lengths are consistent with complex formation. Energy-minimized gas-phase geometries and vibrational frequencies were obtained for the model compounds O Xe(NCCH ) (n=1-3) and O Xe(NCCH ) ⋅[O Xe(NCCH ) ] (n=1, 2). Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), and molecular electrostatic potential surface (MEPS) analyses were carried out to further probe the nature of the bonding in these adducts.
强氧化剂和高冲击敏感性的二元惰性气体氧化物 XeO 与 CH CN 和 CH CH CN 相互作用，形成 O XeNCCH 、O Xe(NCCH ) 、O XeNCCH CH 和 O Xe(NCCH CH ) 。它们的低温单晶 X 射线结构表明，氙原子始终与三个供体原子配位，导致氙原子周围形成拟八面体环境。该加合物系列提供了第一个与氮碱基结合的中性氙氧化物的例子。拉曼频移和 Xe-N 键长与配合物的形成一致。获得了模型化合物 O Xe(NCCH ) (n=1-3) 和 O Xe(NCCH ) ⋅[O Xe(NCCH ) ] (n=1, 2) 的气相最低能量几何形状和振动频率。自然键轨道（NBO）、分子中原子的量子理论（QTAIM）、电子定域函数（ELF）和分子静电势表面（MEPS）分析进一步探讨了这些加合物中键的性质。
