Bauzá Antonio, Frontera Antonio
Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122, Palma de Mallorca, Baleares, Spain.
Chemphyschem. 2016 Oct 18;17(20):3181-3186. doi: 10.1002/cphc.201600683. Epub 2016 Aug 17.
In this manuscript, the ability of BH X compounds (X=F, Cl, Br, and I) to establish halogen-, hydrogen-, and triel-bonding interactions was studied at the RI-MP2/aug-cc-pVQZ level of theory. Several homodimers were taken into account, highlighting the versatility of these compounds to act as both electron donors and electron acceptors. Natural bond orbital analysis showed that orbital effects were important contributors to the global stabilization of the σ- and π-hole bonded complexes studied. Finally, some X-ray solid-state structures retrieved from the Cambridge structural database were described to demonstrate the importance of these interactions involving boron derivatives in the solid state.
在本手稿中，在RI-MP2/aug-cc-pVQZ理论水平上研究了BH X化合物（X = F、Cl、Br和I）建立卤素键、氢键和三族元素键相互作用的能力。考虑了几种同二聚体，突出了这些化合物作为电子供体和电子受体的多功能性。自然键轨道分析表明，轨道效应是所研究的σ-和π-空穴键合配合物整体稳定性的重要贡献因素。最后，描述了从剑桥结构数据库中检索到的一些X射线固态结构，以证明这些涉及硼衍生物的相互作用在固态中的重要性。
