Halogen bonding versus chalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study | Health & Environmental Research Online (HERO)

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Citation
Tags

HERO ID

6918540

Reference Type

Journal Article

Title

Halogen bonding versus chalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

Author(s)

Bauza, A; Quinonero, D; Deya, PM; Frontera, A; ,

Year

2013

Is Peer Reviewed?

Yes

Journal

CrystEngComm
ISSN: 1466-8033

Publisher

ROYAL SOC CHEMISTRY

Location

CAMBRIDGE

Page Numbers

3137-3144

DOI

10.1039/c2ce26741a

Web of Science Id

WOS:000316808900014

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 (sigma-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-pi interaction).