960化工网
Halogen bonding versuschalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study†
Antonio Bauzá,David Quiñonero,Pere M. Deyà,Antonio Frontera
CrystEngComm Pub Date : 11/23/2012 00:00:00 , DOI:10.1039/C2CE26741A
Abstract

In this manuscript we analyze the Cambridge Structural Database (CSD) to compare the relative importance of halogen, chalcogen and pnicogen bonding. The three interactions can be explained in terms of electrostatic effects, considering the halogen, chalcogen or pnicogen as a Lewis acid due to the presence of a sigma hole (σ-hole). We have studied the behaviour of the three interactions considering two types of Lewis bases: amines and arenes. Combining the CSD search and a comprehensive theoretical study (DFT-D3) we conclude that the halogen bonding interaction is the energetically most favourable when the electron donor is an amine. In contrast, the pnicogen bond is the most favourable if the Lewis base is benzene (pnicogen–π interaction).

Graphical abstract: Halogen bonding versus chalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study
平台客服
平台客服
平台在线客服