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Matrix-Isolation and Quantum-Chemical Analysis of the C3v Conformer of XeF6, XeOF4, and Their Acetonitrile Adducts
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-12-29 00:00:00 , DOI: 10.1021/acs.jpca.7b09902 Maxim Gawrilow 1 , Helmut Beckers 1 , Sebastian Riedel 1 , Lan Cheng 2
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-12-29 00:00:00 , DOI: 10.1021/acs.jpca.7b09902 Maxim Gawrilow 1 , Helmut Beckers 1 , Sebastian Riedel 1 , Lan Cheng 2
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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 129XeF6 and 136XeF6 isotopologues recorded in the neon matrix agree very well with those obtained from relativistic coupled-cluster calculations for XeF6 in the C3v structure, thereby strongly supporting the observation of the C3v conformer of the XeF6 molecule in the neon matrix. A C3v transition state connecting the C3v and Oh local minima is located computationally. The calculated barrier of 220 cm–1 between the C3v minima and the transition state corroborates the experimental observation of the C3v conformer and the absence of the Oh conformer in solid noble gas matrices. For comparison matrix-isolation spectra have also been recorded and analyzed for the 129XeOF4 and the 136XeOF4 isotopologues. The matrix-isolation complexation shifts obtained for the XeF6·NCCH3 relative to those of free matrix isolated XeF6 and CH3CN are in good agreement with those reported for crystalline XeF6·NCCH3.
中文翻译：
XeF 6，XeOF 4及其乙腈加合物的C 3 v构象异构体的基质分离和量子化学分析
报道了XeF 6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，并且特别是用于振动光谱的同位素频率偏移129的XeF 6和136个的XeF 6个记录在氖矩阵同位素吻合得很好从相对论耦合簇计算得到的XeF那些6在Ç 3 v结构，从而有力地支持了XeF 6分子在氖基中的C 3 v构象的观察。A C 3通过计算确定连接C 3 v和O h局部最小值的v过渡状态。220厘米计算屏障-1之间Ç 3 v最小值和过渡态证实了的实验观察Ç 3 v构象异构体和不存在的Ó ħ在固体惰性气体基质构象异构体。为了进行比较，还记录并分析了129 XeOF 4和136 XeOF 4的基质分离光谱同位素。XeF 6 ·NCCH 3相对于游离基质分离的XeF 6和CH 3 CN的基质-分离络合位移与晶体XeF 6 ·NCCH 3的报道相符。
更新日期：2017-12-29
中文翻译：
XeF 6，XeOF 4及其乙腈加合物的C 3 v构象异构体的基质分离和量子化学分析
报道了XeF 6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，并且特别是用于振动光谱的同位素频率偏移129的XeF 6和136个的XeF 6个记录在氖矩阵同位素吻合得很好从相对论耦合簇计算得到的XeF那些6在Ç 3 v结构，从而有力地支持了XeF 6分子在氖基中的C 3 v构象的观察。A C 3通过计算确定连接C 3 v和O h局部最小值的v过渡状态。220厘米计算屏障-1之间Ç 3 v最小值和过渡态证实了的实验观察Ç 3 v构象异构体和不存在的Ó ħ在固体惰性气体基质构象异构体。为了进行比较，还记录并分析了129 XeOF 4和136 XeOF 4的基质分离光谱同位素。XeF 6 ·NCCH 3相对于游离基质分离的XeF 6和CH 3 CN的基质-分离络合位移与晶体XeF 6 ·NCCH 3的报道相符。
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