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

IF 3.3 3区化学 Q2 CHEMISTRY, PHYSICAL

Faraday Discussions Pub Date : 2022-12-23 DOI:10.1039/D2FD00158F

Lauren E. Hatcher, Lucy K. Saunders and Ben A. Coulson

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引用次数: 1

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.

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NoSpherA2†的非球形结构修饰揭示了非共价相互作用在固态光开关中的作用

本文采用Hirshfeld原子细化(HAR)方法，通过Olex2中的NoSpherA2接口实现了[Pd(Bu4dien)(NO2)]BPh4·THF(1)和[Ni(Et4dien)(NO2)2](2)两个键合异构体光开关的电荷密度研究。利用HAR探索光开关分子1和2中的电子密度分布，深入了解键合的关键特征及其对单晶-单晶反应的影响。HAR分析还结合从头计算来探索影响光开关物理性质的非共价相互作用，例如激发态亚硝基-(η - 1- ono)异构体的稳定性。这种见解可以反馈到晶体工程过程中，以开发新的和改进的光开关，可以针对特定应用进行优化。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Faraday Discussions 化学-物理化学

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期刊介绍： Discussion summary and research papers from discussion meetings that focus on rapidly developing areas of physical chemistry and its interfaces