Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-03-27 , DOI: 10.1016/j.cplett.2020.137414 Rakesh Parida , G. Naresh Reddy , Edison Osorio , Alvaro Muñoz-Castro , Sukanta Mondal , Santanab Giri
Using first principle calculations, in-depth bonding and aromaticity pattern of bare anionic nortricyclane, E73- (E= P, As, Sb, Bi) Zintl clusters have been explored. A detailed topological analysis reveals that every cluster comprises of nine 2c-2e σ-bond with an occupation number of 1.96-1.99 |e|. We find an impressive covalence in the E73- cluster which decreases down the group from P73- to Bi73-. The nucleus independent chemical shift (NICS) foretell about the aromatic property of the Zintl cluster which is also decreasing along the group. In addition, the response with respect to external magnetic field of the nucleus independent shielding tensor was obtained to explore the possible formation of the shielding cone behavior.
中文翻译:
Pnicogen Nortricyclane Zintl团簇中的独特磁屏蔽和键合
使用第一性原理计算,探索了裸阴离子正三环烷E 7 3-(E = P,As,Sb,Bi)Zintl团簇的深入键合和芳香模式。详细的拓扑分析表明,每个簇都由9个2c-2eσ键组成,其占领数为1.96-1.99 | e |。我们发现E 7 3-簇中的共价令人印象深刻,这使该组从P 7 3-下降到Bi 7 3-。核独立化学位移(NICS)预示了Zintl簇的芳族特性也在沿该组下降。另外,获得了关于核独立屏蔽张量的关于外部磁场的响应,以探索屏蔽锥行为的可能形成。