Pennarasi Natarajan , Hilal Ahmad Khan , Deepa Masilamani
{"title":"chchat型钨二氮配合物质子化和阴离子结合偏好的比较：DFT研究","authors":"Pennarasi Natarajan , Hilal Ahmad Khan , Deepa Masilamani","doi":"10.1016/j.comptc.2024.115010","DOIUrl":null,"url":null,"abstract":"<div><div>In this paper, preference of protonation and anion binding to Chatt-type tungsten complex [W(Ph<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>Ph<sub>2</sub>)<sub>2</sub>(N<sub>2</sub>)<sub>2</sub>] was investigated. Optimization of metal complexes [W(PH<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>PH<sub>2</sub>)<sub>2</sub>(N<sub>2</sub>)<sub>2</sub>], [W(PH<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>PH<sub>2</sub>)<sub>2</sub>N<sub>2</sub>FH], [W(PH<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>PH<sub>2</sub>)<sub>2</sub>(N<sub>2</sub>)<sub>2</sub>H] and [W(PH<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>PH<sub>2</sub>)<sub>2</sub>N<sub>2</sub>F] was carried out using density functional theory (DFT). Diethyl ether solution of HBF<sub>4</sub> was used as a proton source. DFT calculations were carried out to understand the reactivity pattern shown by Chatt-type dinitrogen (N<sub>2</sub>) complex. Thermodynamic energy values for the protonation of coordinated dinitrogen followed by anion binding; anion binding followed by protonation; and simultaneous reaction of protonation of dinitrogen and anion binding have been calculated. The energy values revealed that the protonation of dinitrogen followed by anion binding is preferable over anion binding followed by protonation.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115010"},"PeriodicalIF":2.9000,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comparison of protonation and anion binding preference of Chatt-type tungsten dinitrogen complex: DFT studies\",\"authors\":\"Pennarasi Natarajan , Hilal Ahmad Khan , Deepa Masilamani\",\"doi\":\"10.1016/j.comptc.2024.115010\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In this paper, preference of protonation and anion binding to Chatt-type tungsten complex [W(Ph<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>Ph<sub>2</sub>)<sub>2</sub>(N<sub>2</sub>)<sub>2</sub>] was investigated. Optimization of metal complexes [W(PH<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>PH<sub>2</sub>)<sub>2</sub>(N<sub>2</sub>)<sub>2</sub>], [W(PH<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>PH<sub>2</sub>)<sub>2</sub>N<sub>2</sub>FH], [W(PH<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>PH<sub>2</sub>)<sub>2</sub>(N<sub>2</sub>)<sub>2</sub>H] and [W(PH<sub>2</sub>(CH<sub>2</sub>)<sub>2</sub>PH<sub>2</sub>)<sub>2</sub>N<sub>2</sub>F] was carried out using density functional theory (DFT). Diethyl ether solution of HBF<sub>4</sub> was used as a proton source. DFT calculations were carried out to understand the reactivity pattern shown by Chatt-type dinitrogen (N<sub>2</sub>) complex. Thermodynamic energy values for the protonation of coordinated dinitrogen followed by anion binding; anion binding followed by protonation; and simultaneous reaction of protonation of dinitrogen and anion binding have been calculated. The energy values revealed that the protonation of dinitrogen followed by anion binding is preferable over anion binding followed by protonation.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1244 \",\"pages\":\"Article 115010\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2025-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X24005498\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/12/4 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24005498","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/12/4 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Comparison of protonation and anion binding preference of Chatt-type tungsten dinitrogen complex: DFT studies
In this paper, preference of protonation and anion binding to Chatt-type tungsten complex [W(Ph2(CH2)2Ph2)2(N2)2] was investigated. Optimization of metal complexes [W(PH2(CH2)2PH2)2(N2)2], [W(PH2(CH2)2PH2)2N2FH], [W(PH2(CH2)2PH2)2(N2)2H] and [W(PH2(CH2)2PH2)2N2F] was carried out using density functional theory (DFT). Diethyl ether solution of HBF4 was used as a proton source. DFT calculations were carried out to understand the reactivity pattern shown by Chatt-type dinitrogen (N2) complex. Thermodynamic energy values for the protonation of coordinated dinitrogen followed by anion binding; anion binding followed by protonation; and simultaneous reaction of protonation of dinitrogen and anion binding have been calculated. The energy values revealed that the protonation of dinitrogen followed by anion binding is preferable over anion binding followed by protonation.
期刊介绍：
Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
