Emmanuel Busillo , Pavel A. Vlasov , Valery I. Savchenko , Vladimir N. Smirnov , Vladimir S. Arutyunov
{"title":"Thermodynamics of the formation of polyynes and aromatic species from methane and acetylene","authors":"Emmanuel Busillo , Pavel A. Vlasov , Valery I. Savchenko , Vladimir N. Smirnov , Vladimir S. Arutyunov","doi":"10.1016/j.mencom.2024.09.044","DOIUrl":null,"url":null,"abstract":"<div><div>The Gibbs free energies of the formation of several polyynes (C<sub>6</sub>H<sub>2</sub>, C<sub>10</sub>H<sub>2</sub> and C<sub>16</sub>H<sub>2</sub>) and aromatic species (C<sub>6</sub>H<sub>6</sub>, C<sub>10</sub>H<sub>8</sub> and C<sub>16</sub>H<sub>10</sub>) from methane and acetylene at temperatures of 1000–2600 K and atmospheric pressure were obtained by quantum chemical calculations using the RI-MP2 method in the ORCA open source software. At lower temperatures, aromatic species form more readily than polyynes, while at temperatures >2200 K the trend reverses and polyyne formation becomes predominant.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 762-765"},"PeriodicalIF":1.8000,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Mendeleev Communications","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0959943624002839","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The Gibbs free energies of the formation of several polyynes (C6H2, C10H2 and C16H2) and aromatic species (C6H6, C10H8 and C16H10) from methane and acetylene at temperatures of 1000–2600 K and atmospheric pressure were obtained by quantum chemical calculations using the RI-MP2 method in the ORCA open source software. At lower temperatures, aromatic species form more readily than polyynes, while at temperatures >2200 K the trend reverses and polyyne formation becomes predominant.
期刊介绍：
Mendeleev Communications is the journal of the Russian Academy of Sciences, launched jointly by the Academy of Sciences of the USSR and the Royal Society of Chemistry (United Kingdom) in 1991. Starting from 1st January 2007, Elsevier is the new publishing partner of Mendeleev Communications.
Mendeleev Communications publishes short communications in chemistry. The journal primarily features papers from the Russian Federation and the other states of the former USSR. However, it also includes papers by authors from other parts of the world. Mendeleev Communications is not a translated journal, but instead is published directly in English. The International Editorial Board is composed of eminent scientists who provide advice on refereeing policy.
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
