{"title":"胆甾烷热力学稳定性和异构体组成的计算分析","authors":"Yuki Nukumi , Hirofumi Sato , Ryosuke Saito , Masahiro Higashi","doi":"10.1016/j.orggeochem.2024.104841","DOIUrl":null,"url":null,"abstract":"<div><p>Cholestane is produced by diagenesis of cholesterol in the geosphere being known to have four main stereoisomers. The abundance ratios of these stereoisomers are important indicators of the geospheric thermal history. However, it has been unclear whether the isomeric ratios are caused by kinetic or thermodynamic dominance. In this study, we analyzed the isomeric ratios of cholestane under thermodynamic dominance using the density functional theory. The calculated isomeric ratios are in good agreement with the limit values in the geosphere, indicating that the isomeric ratios in the geosphere can be obtained under thermodynamic control. We also discussed the factors contributing to their stabilities.</p></div>","PeriodicalId":400,"journal":{"name":"Organic Geochemistry","volume":"195 ","pages":"Article 104841"},"PeriodicalIF":2.6000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational analysis of the thermodynamic stability and isomeric composition of cholestane\",\"authors\":\"Yuki Nukumi , Hirofumi Sato , Ryosuke Saito , Masahiro Higashi\",\"doi\":\"10.1016/j.orggeochem.2024.104841\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Cholestane is produced by diagenesis of cholesterol in the geosphere being known to have four main stereoisomers. The abundance ratios of these stereoisomers are important indicators of the geospheric thermal history. However, it has been unclear whether the isomeric ratios are caused by kinetic or thermodynamic dominance. In this study, we analyzed the isomeric ratios of cholestane under thermodynamic dominance using the density functional theory. The calculated isomeric ratios are in good agreement with the limit values in the geosphere, indicating that the isomeric ratios in the geosphere can be obtained under thermodynamic control. We also discussed the factors contributing to their stabilities.</p></div>\",\"PeriodicalId\":400,\"journal\":{\"name\":\"Organic Geochemistry\",\"volume\":\"195 \",\"pages\":\"Article 104841\"},\"PeriodicalIF\":2.6000,\"publicationDate\":\"2024-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Organic Geochemistry\",\"FirstCategoryId\":\"89\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0146638024001062\",\"RegionNum\":3,\"RegionCategory\":\"地球科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"GEOCHEMISTRY & GEOPHYSICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Organic Geochemistry","FirstCategoryId":"89","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0146638024001062","RegionNum":3,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"GEOCHEMISTRY & GEOPHYSICS","Score":null,"Total":0}
Computational analysis of the thermodynamic stability and isomeric composition of cholestane
Cholestane is produced by diagenesis of cholesterol in the geosphere being known to have four main stereoisomers. The abundance ratios of these stereoisomers are important indicators of the geospheric thermal history. However, it has been unclear whether the isomeric ratios are caused by kinetic or thermodynamic dominance. In this study, we analyzed the isomeric ratios of cholestane under thermodynamic dominance using the density functional theory. The calculated isomeric ratios are in good agreement with the limit values in the geosphere, indicating that the isomeric ratios in the geosphere can be obtained under thermodynamic control. We also discussed the factors contributing to their stabilities.
期刊介绍：
Organic Geochemistry serves as the only dedicated medium for the publication of peer-reviewed research on all phases of geochemistry in which organic compounds play a major role. The Editors welcome contributions covering a wide spectrum of subjects in the geosciences broadly based on organic chemistry (including molecular and isotopic geochemistry), and involving geology, biogeochemistry, environmental geochemistry, chemical oceanography and hydrology.
The scope of the journal includes research involving petroleum (including natural gas), coal, organic matter in the aqueous environment and recent sediments, organic-rich rocks and soils and the role of organics in the geochemical cycling of the elements.
Sedimentological, paleontological and organic petrographic studies will also be considered for publication, provided that they are geochemically oriented. Papers cover the full range of research activities in organic geochemistry, and include comprehensive review articles, technical communications, discussion/reply correspondence and short technical notes. Peer-reviews organised through three Chief Editors and a staff of Associate Editors, are conducted by well known, respected scientists from academia, government and industry. The journal also publishes reviews of books, announcements of important conferences and meetings and other matters of direct interest to the organic geochemical community.
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