Computational analysis of the thermodynamic stability and isomeric composition of cholestane

IF 2.6 3区地球科学 Q2 GEOCHEMISTRY & GEOPHYSICS

Organic Geochemistry Pub Date : 2024-08-01 DOI:10.1016/j.orggeochem.2024.104841

Yuki Nukumi , Hirofumi Sato , Ryosuke Saito , Masahiro Higashi

引用次数: 0

Abstract

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.

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胆甾烷热力学稳定性和异构体组成的计算分析

胆甾烷是由地圈中的胆固醇成岩作用产生的，已知有四种主要的立体异构体。这些立体异构体的丰度比是地圈热历史的重要指标。然而，异构体的比例是由动力学主导还是热力学主导造成的一直不清楚。在本研究中，我们利用密度泛函理论分析了热力学主导下的胆甾烷异构体比率。计算得出的异构体比率与地圈中的极限值非常吻合，表明地圈中的异构体比率可以在热力学控制下获得。我们还讨论了导致其稳定性的因素。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Organic Geochemistry 地学-地球化学与地球物理

CiteScore

5.50

自引率

6.70%

发文量

100

审稿时长

61 days

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.