Fantuzzi Felipe, Coutinho Caroline B, Oliveira Ricardo R, Nascimento Marco Antonio Chaer
Instituto de Química , Universidade Federal do Rio de Janeiro , Rio de Janeiro 21941-909 , Brazil.
Inorg Chem. 2018 Apr 2;57(7):3931-3940. doi: 10.1021/acs.inorgchem.8b00089. Epub 2018 Mar 9.
Different families of nanomaterials produced from the stabilization of diboryne (B≡B) units by multitopic N-heterocyclic carbenes (NHCs), such as nanowires, nanorings, and nanotents, were studied by computational methods. Density functional theory calculations with and without periodic boundary conditions were applied to estimate the dependence of the electronic and thermochemical properties of different diboryne macromolecules with respect to the nature of the bridging ligand. Our results show that all diboryne nanostructures studied herein are viable candidates for synthesis. The Janus-type multitopic naphthobis(imidazolylidene) (5), anthrobis(imidazolylidene) (10), and pyracenetetrakis(imidazolylidene) (16) compounds are the best candidates for generating diboryne nanowires. A path to covalent organic frameworks, nanocages, and nanotubes from the optimized diboryne nanostructures is also described. Rather than just scientific curiosity, diboryne nanostructures emerge as interesting targets for the synthesis of main-group nanomaterials.
通过计算方法研究了由多齿N-杂环卡宾（NHC）稳定二硼炔（B≡B）单元生成的不同纳米材料家族，如纳米线、纳米环和纳米帐篷。应用有无周期性边界条件的密度泛函理论计算来估计不同二硼炔大分子的电子和热化学性质对桥连配体性质的依赖性。我们的结果表明，本文研究的所有二硼炔纳米结构都是可行的合成候选物。Janus型多齿萘并双（咪唑亚基）（5）、蒽并双（咪唑亚基）（10）和苝四（咪唑亚基）（16）化合物是生成二硼炔纳米线的最佳候选物。还描述了从优化的二硼炔纳米结构通向共价有机框架、纳米笼和纳米管的途径。二硼炔纳米结构不仅仅是出于科学好奇心，它们还成为合成主族纳米材料的有趣目标。
