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芳基丙炔二钴(0)六羰基衍生物中一氧化碳的释放:计算与实验研究。

Carbon Monoxide Release from Aryl-Propargyl Dicobalt(0)Hexacarbonyl Derivatives: A Computational and Experimental Study.

机构信息

Department of Pharmacy, "G. d'Annunzio" University of Chieti-Pescara, Via dei Vestini 31, 66100 Chieti, Italy.

Department of Drug Chemistry and Technologies, Sapienza University of Rome, P.le A. Moro 5, 00185 Rome, Italy.

出版信息

Int J Mol Sci. 2024 Oct 30;25(21):11644. doi: 10.3390/ijms252111644.

DOI:10.3390/ijms252111644
PMID:39519196
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11546923/
Abstract

In the present study, we focus on dinuclear cobalt-based CO-RMs with the aim of elucidating their CO release mechanism, as well as to understand how structural changes targeted to modify the electronic properties of these compounds can modulate CO delivery. To this end, we specifically synthesized a set of phenyl-propargyl-based CO-RMs bearing -NO, -H, and -OCH as para-substituents (R) with varying mesomeric influence (M) and different heteroatoms (X = NH, O, or S) linking the propargyl tail and the aromatic ring. The effects of R and X in modulating CO release were assessed by using several experimental and computational techniques to obtain a coherent picture and to shed light on the stability and release properties of Co-based CO-RMs.

摘要

在本研究中,我们专注于双核钴基 CO-RM,旨在阐明其 CO 释放机制,并了解如何针对这些化合物的电子性质进行结构改变来调节 CO 的传递。为此,我们专门合成了一组带有 -NO、-H 和 -OCH 作为对位取代基(R)的基于苯基丙炔的 CO-RM,取代基具有不同的离域效应(M)和不同的杂原子(X = NH、O 或 S)连接丙炔尾部和芳环。通过使用多种实验和计算技术来评估 R 和 X 对 CO 释放的调节作用,以获得一致的图像,并阐明基于钴的 CO-RM 的稳定性和释放性质。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a941/11546923/a99bfa9ca980/ijms-25-11644-g007.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a941/11546923/b2c1063cabec/ijms-25-11644-g004.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a941/11546923/9f421fe9413f/ijms-25-11644-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a941/11546923/44139833ee15/ijms-25-11644-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a941/11546923/b627996e0cdf/ijms-25-11644-sch001.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a941/11546923/a99bfa9ca980/ijms-25-11644-g007.jpg

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