关于氯和溴甲基代三钴烯羰基、ClC[CO(CO)3]3和BrC[CO(CO)3]3的反常生成焓：计算化学、热化学和量子化学提供了理解

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2025-07-01 DOI:10.1016/j.poly.2025.117666

Maja Ponikvar-Svet , Kathleen Frances Edwards , Joel Fredric Liebman

引用次数: 0

摘要

氯代和溴代甲基三钴烯羰基，ClC[Co(Co)3]3和BrC[Co(Co)3]3可以被认为是原型功能化的异核簇，是多面体金属羰基衍生物。然而，他们报告的生成焓和升华焓与其他热化学研究的结果不一致。通过对有机、无机和有机金属化学文献的类比，以及当代量子化学计算，提出了化学理解一致性的新值。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

On the anomalous enthalpies of formation of chloro- and bromomethylidynetricobalt enneacarbonyl, ClC[CO(CO)3]3 and BrC[CO(CO)3]3: Computational, thermochemical and quantum chemistry provide understanding

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Chloro- and bromomethylidynetricobalt enneacarbonyl, ClC[Co(CO)₃]₃, and BrC[Co(CO)₃]₃, respectively, may be recognized as archetypal functionalized heteronuclear clusters, as polyhedral metal carbonyls derivatives. However, their reported enthalpies of formation and sublimation are inconsistent with those from other thermochemical studies. Using analogies from literature on organic, inorganic and organometallic chemistry, and contemporary quantum chemical calculations, new values are suggested for consistency in chemical understanding.

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.