论文标题

在晶相中,分子实体中键合的原子的Pnicten键形成能力:透视图

The Pnictogen Bond Formation Ability of Bonded Bismuth Atoms in Molecular Entities in the Crystalline Phase: A Perspective

论文作者

Varadwaj, Pradeep R., Varadwaj, Arpita, Marques, Helder M., Yamashita, K.

论文摘要

当有证据表明在另一个或同一分子实体中有共价或协同粘合的二键原子与共价或协同粘合的二键原子与核细胞区域之间存在净有吸引力的抗相互作用的证据,或者是在化学系统中发生的一种Bismuth键,是一种Pnictogen键相互作用。在这篇综述中,我们报告了几种晶体系统中鞭毛键合的签名细节,以及其他非共价相互作用,例如氢和卤素键,这些相互作用是各种类型材料合理设计的重要驱动力。通过仔细检查无机晶体结构数据库(ICSD)和剑桥结构数据库(CSD)来检索说明性晶体结构。尽管数以千计的含有匹伐的晶体结构已沉积在这些数据库中,但我们仅选择了一个数字,其中共价或协调键合的鞭毛原子在其静电表面上清楚地构想了阳性区域。我们表明,这些抗晶态的正区域在静电上吸引了各种刘易斯碱基,包括例如O,N,F,P,P,Cl,Br,I,S,S,SE,TE,TE和BI原子,以及具有PI密度区域的Arene Moieties中的区域,以相同或不同的分子实体形成,从而形成了Bismuth键的形成。使用几种当前的最新技术状态(包括几何特征,例如间和分子内距离)评估了鞭毛键的特征,这些特征也被用来验证小于范德华瓦尔德半径概念的总和,以及使用相互作用角度的使用,这些角度表明了方向性的存在。

A bismuth bond, a type of pnictogen bonding interaction, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region of a covalently or coordinately bonded bismuth atom and the nucleophilic region in another, or the same, molecular entity. In this review, we report on the signatory details of bismuth bonding in several crystalline systems, along with other non-covalent interactions such as hydrogen and halogen bonds, which are important driving forces in the rational design of various types of materials. Illustrative crystal structures were retrieved through careful inspection of the Inorganic Crystal Structure Database (ICSD) and Cambridge Structural Database (CSD). Although thousands of crystal structures containing bismuth have been deposited in these databases, we selected only a number in which the covalently or coordinately bonded bismuth atoms have clearly conceived positive regions on their electrostatic surfaces. We show that these positive regions on bismuth electrostatically attract various Lewis bases, including, for example, O, N, F, P, Cl, Br, I, S, Se, Te, and Bi atoms, as well as those with regions of pi density in arene moieties, present in the same or different molecular entities, resulting in the formation of bismuth bonds. The characteristics of bismuth bonds were evaluated using several current state of the art techniques, including geometric features such as inter and intramolecular distances, which were also used to verify the less than the sum of van der Waals radii concept, and the use of interaction angles, which indicate the presence of directionality.

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