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实验（FT-IR 和 FT-RS）和理论（QC-DFT）研究[Ru(NH3)6](BF4)3 和 [Ru(NH3)6](ClO4)3 新低温相的振动模式和分子结构。

Experimental (FT-IR and FT-RS) and theoretical (QC-DFT) studies of vibrational modes and molecular structure of new low-temperature phases of [Ru(NH3)6](BF4)3 and [Ru(NH3)6](ClO4)3.

机构信息

Jagiellonian University, Faculty of Chemistry, Department of Chemical Physics, Ingardena 3, 30-060 Kraków, Poland.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Dec;98:132-41. doi: 10.1016/j.saa.2012.08.021. Epub 2012 Aug 23.

DOI:10.1016/j.saa.2012.08.021
PMID:22986053
Abstract

Vibrational spectra of Ru(NH(3))(6)(3) and Ru(NH(3))(6)(3) in their novel low-temperature solid phases were recorded using FT-IR and FT-RS. Quantum chemical calculations of molecular structure and vibrational modes were made separately for BF(4)(-),ClO(4)(-)andRu(NH(3))(6) ions. The harmonic vibrational frequencies and the related IR and RS bands intensities and activities, respectively, were simulated at the B3LYP/6-311+G(d) and B3LYP/LANL2TZ(f)/6-311+G(d,p) levels of the DFT. Full interpretation of the vibrational spectra has been carried out with the aid of the normal coordinate analysis. The assignments of the vibrational modes were based on the potential energy distribution data, using the MOLVIB program. The calculated Ru-N stretching frequencies are too low, in comparison to experiment, which indicates that B3LYP method underestimates the Ru-N bond strength. Some values of calculated and measured (obtained from X-ray) bond lengths and angles were also compared. Conclusions about possible interactions inside and between the complex ions were drawn.

摘要

Ru(NH(3))(6)(3)和Ru(NH(3))(6)(3)在其新颖的低温固相中的振动光谱分别使用 FT-IR 和 FT-RS 进行了记录。对 BF(4)(-)、ClO(4)(-)和Ru(NH(3))(6)离子的分子结构和振动模式进行了量子化学计算。在 DFT 的 B3LYP/6-311+G(d)和 B3LYP/LANL2TZ(f)/6-311+G(d,p)水平上，分别模拟了谐波振动频率以及相关的 IR 和 RS 带强度和活性。在正常坐标分析的帮助下，对振动光谱进行了全面解释。振动模式的分配基于势能分布数据，使用 MOLVIB 程序。与实验相比，计算出的 Ru-N 伸缩频率过低，这表明 B3LYP 方法低估了 Ru-N 键的强度。还比较了一些计算和测量（从 X 射线获得）的键长和角度值。得出了关于复杂离子内部和之间可能相互作用的结论。

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