Issue 43, 2020

Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations

Abstract

This manuscript combines a search in the Cambridge Structural Database (CSD) and theoretical density functional theory (DFT) calculations to analyse the existence and importance of charge assisted pnictogen and halogen bonds involving halophosphonium cations. Trivalent pnictogen atoms typically have three σ-holes and are able to establish up to three pnictogen bonds (PnBs). In phosphonium salts, the phosphorus atom forms four covalent bonds and, consequently, four σ-holes are located at the extension of these bonds. Therefore, up to four charge assisted PnBs can be formed between these holes and the counterions or any electron rich atom. The covalent bond arrangement around the phosphorus atom is similar to that around tetravalent tetrel atoms and converts into a similar pattern of σ-hole interactions. We have found and described this type of charge assisted pnictogen bond in various halophosphonium crystal structures. Moreover, the competition of charge assisted PnBs with charge assisted halogen bonds (HaBs) has been also studied both theoretically and by analysing the CSD.

Graphical abstract: Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations

Supplementary files

Article information

Article type
Paper
Submitted
12 févr. 2020
Accepted
30 mars 2020
First published
31 mars 2020

CrystEngComm, 2020,22, 7162-7169

Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations

R. M. Gomila and A. Frontera, CrystEngComm, 2020, 22, 7162 DOI: 10.1039/D0CE00220H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements