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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Matrix-Isolation and Quantum-Chemical Analysis of the &ITC&IT3&ITv&IT Conformer of XeF6, XeOF4, and Their Acetonitrile Adducts
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Matrix-Isolation and Quantum-Chemical Analysis of the &ITC&IT3&ITv&IT Conformer of XeF6, XeOF4, and Their Acetonitrile Adducts

机译：XEF6，XEOF4及其乙腈加合物的＆IT3＆IT3＆IT3和IT3＆IT3＆IT3＆IT3和IT的量子化学分析及其乙腈加合物

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摘要

A joint experimental-computational study of the molecular structure and vibrational spectra of the XeF6 molecule is reported. The vibrational frequencies, intensities, and in particular the isotopic frequency shifts of the vibrational spectra for (XeF6)-Xe-129 and (XeF6)-Xe-136 isotopologues recorded in the neon matrix agree very well with those obtained from relativistic coupled-cluster calculations for XeF6 in the C-3v structure, thereby strongly supporting the observation of the C-3v conformer of the XeF6 molecule in the neon matrix. A C-3v transition state connecting the C-3v and O-h local minima is located computationally. The calculated barrier of 220 cm-(1 )between the minima and the transition state corroborates the experimental observation of the C-3v conformer and the absence of the O-h conformer in solid noble gas matrices. For comparison matrix-isolation spectra have also been recorded and analyzed, for the (CeF4)-Ce-129 and the (136)spanXeOF/span(4) isotopologues. The matrix-isolation complexation shifts obtained for the XeF6 center dot NCCH3 relative to those of free matrix isolated XeF6 and CH3CN are in good agreement with those reported for crystalline XeF6 center dot NCCH3.
机译：报道了XEF6分子的分子结构和振动光谱的联合实验计算研究。振动频率，强度，特别是在氖基质中记录的振动光谱的同位素频率，并且（XEF6）-XE-136同位素与从相对论耦合簇中获得的那些相似C-3V结构中XEAF6的计算，从而强烈地支持氖基质中XEF6分子的C-3V蜂胶的观察。连接C-3V和O-H局部最小值的C-3V转换状态位于计算上。在最小值和过渡状态之间的220cm-（1）的计算屏障通过固体惰性气体基质中的C-3V塑造剂的实验观察和在固体惰性气体基质中的不存在。对于比较矩阵隔离谱，对于（CEF4）-CE-129和（136）＆ xeof＆ xeof＆ xeof＆对于XEF6中心点NCCH3相对于自由基质的XEF6和CH 3 CN的XEF6中心点NCCH3获得的基质隔离络合偏移与据报道的结晶XEF6中心点NCCH 3吻合良好。

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