高等级过渡金属羰基[Ru(CO)4SiX] （X = O， S, Se, Te）分子和电子结构的探测：DFT研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-05-03 DOI:10.1016/j.comptc.2025.115269

Arun Ramamurthy , Sharmila Kumarasamy , Deepa Masilamani

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引用次数: 0

摘要

通过DFT计算，用B3LYP理论水平研究了[Ru(CO)4SiX] （X = O， S, Se, Te）的轴向和平伏异构体。得到的能量值表明，[Ru(CO)4SiX]的轴向异构体比[Ru(CO)4SiX]的赤道异构体更稳定。通过NPA和EDA分析，我们得到了该羰基配合物的成键性质。当X由O变为Te时，FMO研究得到的硬度（）值降低，这也反映在HOMO-LUMO能隙中，其值在3.96-5.12 eV之间。WBI分析为RuSi债券的债券指数。NBO分析表明，Ru对RuSi键的贡献小于Si。同样，羰基中C的贡献大于Si。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Probing the molecular and electronic structures of higher transition metal carbonyls [Ru(CO)4SiX] (X = O, S, Se, Te): A DFT study

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Probing the molecular and electronic structures of higher transition metal carbonyls [Ru(CO)4SiX] (X = O, S, Se, Te): A DFT study

Through the DFT calculations, Axial and Equatorial isomers of [Ru(CO)₄SiX] (X = O, S, Se, Te) were investigated using B3LYP level of theory. The obtained energetic values show that stability of axial isomer of [Ru(CO)₄SiX] is more than equatorial isomer of [Ru(CO)₄SiX]. From NPA and EDA analysis, we have obtained the bonding nature of this carbonyl complex. Hardness (ƞ) value obtained from FMO study decreases while changing the X from O to Te, which also reflected in the HOMO-LUMO energy gap whose values lies in the range of 3.96–5.12 eV. The WBI analysis indicates a bond index of RuSi bond. NBO analysis reveals that contribution from Ru is less in RuSi bond than Si. Similarly, the contribution from C is more than Si in the carbonyl group.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.