Issue 38, 2021

Theoretical insights on the encapsulated hydronium ion mediated supramolecular assembly of nickel(ii) Schiff base complexes: strong hydrogen bonding interaction due to charge transfer from the lone pair of oxygen to the antibonding orbital of the O–H bond

Abstract

To understand the packing in a particular crystal, we need to investigate supramolecular interactions. Here, we report a hydronium ion encapsulated within a dimeric assembly of two different nickel(II) Schiff base complexes (NiL). The structure has been confirmed by single crystal X-ray diffraction analysis. In the structure, the two NiL complexes are placed in such a way that the outer Image ID:d1ce00855b-t1.gif cores form a cavity in which the hydronium ion resides. The crystal packing is mainly directed by strong hydrogen bonding interactions observed between the hydronium ion and NiL complexes but, in addition, weak interactions such as π⋯π and C–H⋯π are also observed. The overall crystal packing and the strong hydrogen bonds due to the encapsulated H3O+ ion are evaluated using DFT calculations. The reason for the strength of these hydrogen bond interactions can be accounted for by charge transfer from the lone pair of oxygen atoms in the two nickel(II) Schiff base complexes to the antibonding orbital of the O–H (of H3O+) bond.

Graphical abstract: Theoretical insights on the encapsulated hydronium ion mediated supramolecular assembly of nickel(ii) Schiff base complexes: strong hydrogen bonding interaction due to charge transfer from the lone pair of oxygen to the antibonding orbital of the O–H bond

Supplementary files

Article information

Article type
Paper
Submitted
07 تیر 1400
Accepted
21 مرداد 1400
First published
21 مرداد 1400

CrystEngComm, 2021,23, 6724-6735

Theoretical insights on the encapsulated hydronium ion mediated supramolecular assembly of nickel(II) Schiff base complexes: strong hydrogen bonding interaction due to charge transfer from the lone pair of oxygen to the antibonding orbital of the O–H bond

S. Roy, D. Sutradhar, M. G. B. Drew and S. Chattopadhyay, CrystEngComm, 2021, 23, 6724 DOI: 10.1039/D1CE00855B

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