调整PNacPNac稳定的13族类碳化合物的配体性质以实现小分子活化：理论研究

IF 2.2 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

European Journal of Inorganic Chemistry Pub Date : 2025-02-22 DOI:10.1002/ejic.202400798

Sahtaz Ahmed, Deeptangshu Sarkar, Ashwini K. Phukan

{"title":"调整PNacPNac稳定的13族类碳化合物的配体性质以实现小分子活化：理论研究","authors":"Sahtaz Ahmed, Deeptangshu Sarkar, Ashwini K. Phukan","doi":"10.1002/ejic.202400798","DOIUrl":null,"url":null,"abstract":"Quantum chemical calculations have been carried out to design skeletally substituted PNacPNac stabilized Al(I)/Ga(I) carbenoids to probe their ligand properties and reactivity towards the activation of small molecules like NH3, PH3 and H2. All the proposed systems are found to have a considerably stable singlet ground state. The activation barriers associated with the cleavage of N−H, P−H and H−H bonds for all the proposed PNacPNac stabilized Al(I)/Ga(I) systems are found to be either lower or comparable to that of the experimentally evaluated systems.","PeriodicalId":38,"journal":{"name":"European Journal of Inorganic Chemistry","volume":"28 10","pages":""},"PeriodicalIF":2.2000,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Tuning the Ligand Properties of PNacPNac Stabilized Group 13 Carbenoids Towards Small Molecule Activation: A Theoretical Study\",\"authors\":\"Sahtaz Ahmed, Deeptangshu Sarkar, Ashwini K. Phukan\",\"doi\":\"10.1002/ejic.202400798\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Quantum chemical calculations have been carried out to design skeletally substituted PNacPNac stabilized Al(I)/Ga(I) carbenoids to probe their ligand properties and reactivity towards the activation of small molecules like NH3, PH3 and H2. All the proposed systems are found to have a considerably stable singlet ground state. The activation barriers associated with the cleavage of N−H, P−H and H−H bonds for all the proposed PNacPNac stabilized Al(I)/Ga(I) systems are found to be either lower or comparable to that of the experimentally evaluated systems.\",\"PeriodicalId\":38,\"journal\":{\"name\":\"European Journal of Inorganic Chemistry\",\"volume\":\"28 10\",\"pages\":\"\"},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2025-02-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"European Journal of Inorganic Chemistry\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/ejic.202400798\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"European Journal of Inorganic Chemistry","FirstCategoryId":"1","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/ejic.202400798","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}

引用次数: 0

摘要

通过量子化学计算，设计了骨架取代的PNacPNac稳定的Al(I)/Ga(I)类碳化合物，以探测它们的配体性质和对NH3、PH3和H2等小分子活化的反应性。所有提出的系统都具有相当稳定的单线态基态。在所有的PNacPNac稳定的Al(I)/Ga(I)体系中，与N−H、P−H和H−H键劈裂相关的激活势垒都低于或与实验评价的体系相当。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Tuning the Ligand Properties of PNacPNac Stabilized Group 13 Carbenoids Towards Small Molecule Activation: A Theoretical Study

查看原文本刊更多论文

Tuning the Ligand Properties of PNacPNac Stabilized Group 13 Carbenoids Towards Small Molecule Activation: A Theoretical Study

Quantum chemical calculations have been carried out to design skeletally substituted PNacPNac stabilized Al(I)/Ga(I) carbenoids to probe their ligand properties and reactivity towards the activation of small molecules like NH₃, PH₃ and H₂. All the proposed systems are found to have a considerably stable singlet ground state. The activation barriers associated with the cleavage of N−H, P−H and H−H bonds for all the proposed PNacPNac stabilized Al(I)/Ga(I) systems are found to be either lower or comparable to that of the experimentally evaluated systems.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

European Journal of Inorganic Chemistry 化学-无机化学与核化学

CiteScore

4.30

自引率

4.30%

发文量

419

审稿时长

1.3 months

期刊介绍： The European Journal of Inorganic Chemistry (2019 ISI Impact Factor: 2.529) publishes Full Papers, Communications, and Minireviews from the entire spectrum of inorganic, organometallic, bioinorganic, and solid-state chemistry. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. The following journals have been merged to form the two leading journals, European Journal of Inorganic Chemistry and European Journal of Organic Chemistry: Chemische Berichte Bulletin des Sociétés Chimiques Belges Bulletin de la Société Chimique de France Gazzetta Chimica Italiana Recueil des Travaux Chimiques des Pays-Bas Anales de Química Chimika Chronika Revista Portuguesa de Química ACH—Models in Chemistry Polish Journal of Chemistry The European Journal of Inorganic Chemistry continues to keep you up-to-date with important inorganic chemistry research results.