三锇原子团簇中金属-金属和金属-非金属键的QTAIM分析

None Shatha Raheem Helal Alhimidi, None Manal A. Mohammed Al-Jabery, None Nadia Ezzat Alkurbasy, None Muhsen Abood Muhsen Al-Ibadi
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引用次数: 0

摘要

利用拓扑分析计算了化合物化学键相互作用的电子密度。结果表明,Os-Os键、Os-N键和Os-H键具有相应的键径(BP)和键临界点(BCP)。氮碳桥接原子的存在受Os2-Os3键分布的电子密度的显著影响,因此没有发现临界点和键路径。因此,由于它们的正电子密度(b)、负拉普拉斯2(b)和正总能量密度H(b)值,Os-NC、Os-H和Os-CO键都具有传递闭壳层拓扑性质。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
QTAIM analysis for Metal - Metal and Metal- Non-metal Bonds in Tri-Osmium cluster
Electron density of the interaction of the compound's chemical bonding has been computed using topological analysis. The findings suggest that Os-Os, Os-N, and Os-H bonds have experienced bond critical points (BCP) with corresponding bonds paths (BP). The presence of N-C bridging atoms is significantly impacted by electron density of Os2-Os3 bond distribution therefore no critical point found and bond path. So, due to their positive electron density (b), negative laplacian 2(b), and positive the total energy density H(b) values, the Os-NC, Os-H, and Os-CO bonds all have transit closed-shell topological properties.
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