Lauren E. Hatcher, Lucy K. Saunders and Ben A. Coulson
{"title":"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","authors":"Lauren E. Hatcher, Lucy K. Saunders and Ben A. Coulson","doi":"10.1039/D2FD00158F","DOIUrl":null,"url":null,"abstract":"<p >We present a charge density study of two linkage isomer photoswitches, [Pd(Bu<small><sub>4</sub></small>dien)(NO<small><sub>2</sub></small>)]BPh<small><sub>4</sub></small>·THF (<strong>1</strong>) and [Ni(Et<small><sub>4</sub></small>dien)(NO<small><sub>2</sub></small>)<small><sub>2</sub></small>] (<strong>2</strong>) using Hirshfeld Atom Refinement (HAR) methods implemented <em>via</em> the NoSpherA2 interface in Olex2. HAR is used to explore the electron density distribution in the photoswitchable molecules of <strong>1</strong> and <strong>2</strong>, 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 <em>ab initio</em> calculations to explore the non-covalent interactions that influence physical properties of the photoswitches, such as the stability of the excited state nitrito-(<em>η</em><small><sup>1</sup></small>-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.</p>","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":"244 ","pages":" 370-390"},"PeriodicalIF":3.3000,"publicationDate":"2022-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2023/fd/d2fd00158f?page=search","citationCount":"1","resultStr":"{\"title\":\"Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2†\",\"authors\":\"Lauren E. Hatcher, Lucy K. Saunders and Ben A. Coulson\",\"doi\":\"10.1039/D2FD00158F\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >We present a charge density study of two linkage isomer photoswitches, [Pd(Bu<small><sub>4</sub></small>dien)(NO<small><sub>2</sub></small>)]BPh<small><sub>4</sub></small>·THF (<strong>1</strong>) and [Ni(Et<small><sub>4</sub></small>dien)(NO<small><sub>2</sub></small>)<small><sub>2</sub></small>] (<strong>2</strong>) using Hirshfeld Atom Refinement (HAR) methods implemented <em>via</em> the NoSpherA2 interface in Olex2. HAR is used to explore the electron density distribution in the photoswitchable molecules of <strong>1</strong> and <strong>2</strong>, 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 <em>ab initio</em> calculations to explore the non-covalent interactions that influence physical properties of the photoswitches, such as the stability of the excited state nitrito-(<em>η</em><small><sup>1</sup></small>-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.</p>\",\"PeriodicalId\":76,\"journal\":{\"name\":\"Faraday Discussions\",\"volume\":\"244 \",\"pages\":\" 370-390\"},\"PeriodicalIF\":3.3000,\"publicationDate\":\"2022-12-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://pubs.rsc.org/en/content/articlepdf/2023/fd/d2fd00158f?page=search\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Faraday Discussions\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2023/fd/d2fd00158f\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Faraday Discussions","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2023/fd/d2fd00158f","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2†
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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