Yu Wenjie, Liu Xing, Xu Bing, Xing Xiaopeng, Wang Xuefeng
School of Chemical Science and Engineering and Shanghai Key Lab of Chemical Assessment and Sustainability, Tongji University , Shanghai 200092, P. R. China.
J Phys Chem A. 2016 Nov 3;120(43):8590-8598. doi: 10.1021/acs.jpca.6b08799. Epub 2016 Oct 21.
The novel noble-gas complexes NgBeSO (Ng = Ne, Ar, Kr, Xe) have been prepared in the laser-evaporated beryllium atom reactions with SO in low-temperature matrixes. Doped with heavier noble gas, the guest (Ar, Kr, Xe) atom can substitute neon to form more stable complex. Infrared spectroscopy and theoretical calculations are used to confirm the band assignment. The dissociation energies are calculated at 0.9, 4.0, 4.7, and 6.0 kcal/mol for NeBeSO, ArBeSO, KrBeSO, and XeBeSO, respectively, at the CCSD(T) level. Quantum chemical calculations demonstrate that the Ng-Be bonds in NgBeSO could be formed by the combination of electron-donation and ion-induced dipole interactions. The Wiberg bond index (WBI) values of Ng-Be bonds and LOL (localized orbital locator) profile indicate that the Ng-Be bond exhibits a gradual increase in covalent character along Ne to Xe.
新型稀有气体配合物NgBeSO（Ng = Ne、Ar、Kr、Xe）是在低温基质中通过激光蒸发的铍原子与SO反应制备的。掺杂较重的稀有气体后，客体（Ar、Kr、Xe）原子可以取代氖形成更稳定的配合物。利用红外光谱和理论计算来确定谱带归属。在CCSD(T)水平下，NeBeSO、ArBeSO、KrBeSO和XeBeSO的解离能分别计算为0.9、4.0、4.7和6.0 kcal/mol。量子化学计算表明，NgBeSO中的Ng-Be键可通过电子给予和离子诱导偶极相互作用的结合形成。Ng-Be键的维伯格键指数（WBI）值和LOL（定域轨道定位器）分布图表明，Ng-Be键的共价特征从Ne到Xe逐渐增加。
