{"title":"关于水溶液中 H 型分子穿梭器的 pH 响应分子线的电子特性","authors":"Costantino Zazza , Nico Sanna , Stefano Borocci , Felice Grandinetti","doi":"10.1016/j.cplett.2024.141740","DOIUrl":null,"url":null,"abstract":"<div><div>A molecular thread composed by Tolyl-Viologen-Phenylene-Imidazole (<strong>T-VPI</strong>) subunits is investigated in a neutral aqueous environment and under acid conditions (<strong>T-VPI-H<sup>+</sup></strong>) by classical molecular dynamics and a hybrid quantum mechanical/molecular mechanics approach. Nanosolvation patterns and UV/Vis spectroscopic properties for both <strong>T-VPI</strong> and <strong>T-VPI-H<sup>+</sup></strong> synthetic systems are characterized by analysing classical configurations with a QM(TD-DFT)/MM+C-PCM decomposition model. The derived aqueous UV/Vis absorptions support experimental observations under equilibrium conditions at 298 K while shedding light on the electronic degrees of freedom involved in the electronic excitations.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141740"},"PeriodicalIF":2.8000,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"On the electronic properties of a pH-responsive molecular thread for H-shaped molecular shuttles in aqueous solution\",\"authors\":\"Costantino Zazza , Nico Sanna , Stefano Borocci , Felice Grandinetti\",\"doi\":\"10.1016/j.cplett.2024.141740\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>A molecular thread composed by Tolyl-Viologen-Phenylene-Imidazole (<strong>T-VPI</strong>) subunits is investigated in a neutral aqueous environment and under acid conditions (<strong>T-VPI-H<sup>+</sup></strong>) by classical molecular dynamics and a hybrid quantum mechanical/molecular mechanics approach. Nanosolvation patterns and UV/Vis spectroscopic properties for both <strong>T-VPI</strong> and <strong>T-VPI-H<sup>+</sup></strong> synthetic systems are characterized by analysing classical configurations with a QM(TD-DFT)/MM+C-PCM decomposition model. The derived aqueous UV/Vis absorptions support experimental observations under equilibrium conditions at 298 K while shedding light on the electronic degrees of freedom involved in the electronic excitations.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"858 \",\"pages\":\"Article 141740\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-11-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261424006821\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424006821","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
通过经典分子动力学和量子力学/分子力学混合方法，研究了在中性水环境和酸性条件下（T-VPI-H+）由甲苯-Viologen-Phenylene-Imidazole（T-VPI）亚基组成的分子线。通过使用 QM（TD-DFT）/MM+C-PCM 分解模型分析经典构型，研究了 T-VPI 和 T-VPI-H+ 合成体系的纳米溶解模式和紫外/可见光谱特性。得出的水性紫外/可见吸收率支持 298 K 平衡条件下的实验观察结果，同时揭示了电子激发所涉及的电子自由度。
On the electronic properties of a pH-responsive molecular thread for H-shaped molecular shuttles in aqueous solution
A molecular thread composed by Tolyl-Viologen-Phenylene-Imidazole (T-VPI) subunits is investigated in a neutral aqueous environment and under acid conditions (T-VPI-H+) by classical molecular dynamics and a hybrid quantum mechanical/molecular mechanics approach. Nanosolvation patterns and UV/Vis spectroscopic properties for both T-VPI and T-VPI-H+ synthetic systems are characterized by analysing classical configurations with a QM(TD-DFT)/MM+C-PCM decomposition model. The derived aqueous UV/Vis absorptions support experimental observations under equilibrium conditions at 298 K while shedding light on the electronic degrees of freedom involved in the electronic excitations.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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