Green Mallory L, Jean Pearl, Heaven Michael C
Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States.
J Phys Chem Lett. 2018 Apr 19;9(8):1999-2002. doi: 10.1021/acs.jpclett.8b00784. Epub 2018 Apr 6.
Beryllium can exhibit unusually strong attractive interactions under conditions where it is nominally a closed-shell atom. Two prominent examples are the Be dimer and the He-BeO complex. In the present study, we examine the bonding of the closed-shell Be-F anion. This molecule preserves the closed-shell character of the individual atoms as the electron affinity of F is high (328.16 kJ mol) while that of Be is negative. Photodetachment spectroscopy was used to determine the vibrational frequency for BeF and the electron affinity of BeF (104.2 kJ mol). The latter has been used to determine a lower bound of 343 kJ mol for the bond energy of BeF. Electronic structure calculations yielded predictions that were in good agreement with the observed data. A natural bond orbital analysis shows that BeF is primarily bound by a dative interaction.
在名义上为闭壳层原子的条件下，铍能够展现出异常强烈的吸引相互作用。两个突出的例子是铍二聚体和氦 - 氧化铍络合物。在本研究中，我们考察了闭壳层铍氟阴离子的键合情况。由于氟的电子亲和能较高（328.16 kJ/mol）而铍的电子亲和能为负，该分子保留了各个原子的闭壳层特征。光电子能谱用于确定BeF的振动频率和BeF的电子亲和能（104.2 kJ/mol）。后者已被用于确定BeF键能的下限为343 kJ/mol。电子结构计算得出的预测结果与观测数据吻合良好。自然键轨道分析表明，BeF主要通过配位相互作用结合。
