通过烯烃离子烷基化形成烷基和烯基金刚烷的量子化学研究

IF 1.3 4区化学 Q4 CHEMISTRY, PHYSICAL Kinetics and Catalysis Pub Date : 2024-05-09 DOI:10.1134/S0023158423601171

N. I. Baranov, E. I. Bagrii, R. E. Safir, A. G. Cherednichenko, K. V. Bozhenko, A. L. Maksimov

{"title":"通过烯烃离子烷基化形成烷基和烯基金刚烷的量子化学研究","authors":"N. I. Baranov, E. I. Bagrii, R. E. Safir, A. G. Cherednichenko, K. V. Bozhenko, A. L. Maksimov","doi":"10.1134/S0023158423601171","DOIUrl":null,"url":null,"abstract":"<p>The thermodynamic parameters of formation reactions (total energy at 0 K, enthalpy, and Gibbs free energy at a temperature of 298.15 K and a pressure of 101 325 Pa) were estimated in the B3LYP-D3(BJ)/6-311++G** approximation for the products of ionic alkylation of adamantane and lower alkyladamantanes with ethylene and propylene. Aluminum chloride was used as an acid catalyst model. The quantum-chemical calculations demonstrated the effect of methyl groups in adamantanes and the molecular weight of the olefin on the energetics of formation of the corresponding alkyl- and alkenyladamantanes.</p>","PeriodicalId":682,"journal":{"name":"Kinetics and Catalysis","volume":"65 2","pages":"93 - 100"},"PeriodicalIF":1.3000,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quantum-Chemical Study of Formation of Alkyl- and Alkenyladamantanes by Ionic Alkylation with Olefins\",\"authors\":\"N. I. Baranov, E. I. Bagrii, R. E. Safir, A. G. Cherednichenko, K. V. Bozhenko, A. L. Maksimov\",\"doi\":\"10.1134/S0023158423601171\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The thermodynamic parameters of formation reactions (total energy at 0 K, enthalpy, and Gibbs free energy at a temperature of 298.15 K and a pressure of 101 325 Pa) were estimated in the B3LYP-D3(BJ)/6-311++G** approximation for the products of ionic alkylation of adamantane and lower alkyladamantanes with ethylene and propylene. Aluminum chloride was used as an acid catalyst model. The quantum-chemical calculations demonstrated the effect of methyl groups in adamantanes and the molecular weight of the olefin on the energetics of formation of the corresponding alkyl- and alkenyladamantanes.</p>\",\"PeriodicalId\":682,\"journal\":{\"name\":\"Kinetics and Catalysis\",\"volume\":\"65 2\",\"pages\":\"93 - 100\"},\"PeriodicalIF\":1.3000,\"publicationDate\":\"2024-05-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Kinetics and Catalysis\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0023158423601171\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Kinetics and Catalysis","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0023158423601171","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

摘要采用 B3LYP-D3(BJ)/6-311++G**近似估算了金刚烷和低级烷基金刚烷与乙烯和丙烯离子烷基化产物的形成反应热力学参数（0 K 时的总能、焓和温度为 298.15 K、压力为 101 325 Pa 时的吉布斯自由能）。氯化铝被用作酸催化剂模型。量子化学计算表明，金刚烷中的甲基和烯烃的分子量对形成相应的烷基和烯基金刚烷的能量有影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

摘要图片

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

Quantum-Chemical Study of Formation of Alkyl- and Alkenyladamantanes by Ionic Alkylation with Olefins

The thermodynamic parameters of formation reactions (total energy at 0 K, enthalpy, and Gibbs free energy at a temperature of 298.15 K and a pressure of 101 325 Pa) were estimated in the B3LYP-D3(BJ)/6-311++G** approximation for the products of ionic alkylation of adamantane and lower alkyladamantanes with ethylene and propylene. Aluminum chloride was used as an acid catalyst model. The quantum-chemical calculations demonstrated the effect of methyl groups in adamantanes and the molecular weight of the olefin on the energetics of formation of the corresponding alkyl- and alkenyladamantanes.

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

Kinetics and Catalysis 化学-物理化学

CiteScore

2.10

自引率

27.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Kinetics and Catalysis Russian is a periodical that publishes theoretical and experimental works on homogeneous and heterogeneous kinetics and catalysis. Other topics include the mechanism and kinetics of noncatalytic processes in gaseous, liquid, and solid phases, quantum chemical calculations in kinetics and catalysis, methods of studying catalytic processes and catalysts, the chemistry of catalysts and adsorbent surfaces, the structure and physicochemical properties of catalysts, preparation and poisoning of catalysts, macrokinetics, and computer simulations in catalysis. The journal also publishes review articles on contemporary problems in kinetics and catalysis. The journal welcomes manuscripts from all countries in the English or Russian language.