Franconetti Antonio, Frontera Antonio
Departament de Química, Universitat de les Illes Balears, Crta de Valldemossa km 7.7, 07122, Palma de Mallorca, Spain.
Chemistry. 2019 Apr 23;25(23):6007-6013. doi: 10.1002/chem.201900447. Epub 2019 Apr 1.
The ability of tetrahedral lead(IV) to establish noncovalent σ-hole tetrel bonding interactions with electron-rich atoms (ElRs; anions and Lewis bases) has been studied at the PBE0-D3/def2-TZVPD level of theory. An analysis of the Cambridge Crystallographic Database (CSD), which is a convenient storehouse of geometric information, has been performed to investigate the existence of tetrel bonding interactions involving tetrahedral lead(IV) derivatives. Several examples of tetrel bonding interactions that are crucial in crystal packing, ranging from 0D to 2D assemblies, have been found. In addition to the energetic and theoretical study of several XPb(CH ) ⋅⋅⋅ElR complexes (X=F, CN, CF , and CH ), Bader's theory of atoms in molecules has also been used to further analyze and characterize the noncovalent interactions described herein.
在PBE0-D3/def2-TZVPD理论水平下，研究了四面体四价铅与富电子原子（ElRs；阴离子和路易斯碱）建立非共价σ-空穴四元键相互作用的能力。为了研究涉及四面体四价铅衍生物的四元键相互作用的存在，对作为几何信息便捷存储库的剑桥晶体学数据库（CSD）进行了分析。已经发现了几个在晶体堆积中至关重要的四元键相互作用的例子，范围从0D到2D组装。除了对几种XPb(CH ) ⋅⋅⋅ElR配合物（X = F、CN、CF 和CH ）进行能量和理论研究外，还使用了巴德分子中的原子理论来进一步分析和表征本文所述的非共价相互作用。
