Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2

Hatcher, Lauren E. ORCID: https://orcid.org/0000-0002-1549-9727, Saunders, Lucy K. and Coulson, Ben A. 2022. Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2. Faraday Discussions 10.1039/d2fd00158f

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Abstract

We present a charge density study of two linkage isomer photoswitches, [Pd(Bu4dien)(NO2)]BPh4·THF (1) and [Ni(Et4dien)(NO2)2] (2) using Hirshfeld Atom Refinement (HAR) methods implemented via the NoSpherA2 interface in Olex2. HAR is used to explore the electron density distribution in the photoswitchable molecules of 1 and 2, to gain an in-depth understanding of key bonding features and their influence on the single-crystal-to-single-crystal reaction. HAR analysis is also combined with ab initio calculations to explore the non-covalent interactions that influence physical properties of the photoswitches, such as the stability of the excited state nitrito-(η1-ONO) isomer. This insight can be fed back into the crystal engineering process to develop new and improved photoswitches that can be optimised towards specific applications.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry
Additional Information:	License information from Publisher: LICENSE 1: URL: http://creativecommons.org/licenses/by/3.0/, Start Date: 2022-12-23
Publisher:	Royal Society of Chemistry
ISSN:	1359-6640
Date of First Compliant Deposit:	24 April 2023
Date of Acceptance:	19 December 2022
Last Modified:	20 May 2023 07:42
URI:	https://orca.cardiff.ac.uk/id/eprint/159005

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