Comparison of protonation and anion binding preference of Chatt-type tungsten dinitrogen complex: DFT studies

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115010

Pennarasi Natarajan , Hilal Ahmad Khan , Deepa Masilamani

{"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(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.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115010"},"PeriodicalIF":3.0000,"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":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

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.

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

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.