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首页> 外文期刊>Journal of structural chemistry >Theoretical vibrational spectra compared to the experiment and the anomeric effect in 2-chloro-1,3,2-dioxaphosphorinane-2-oxide, -sulfide, and -selenide. II. Vibrational spectra and assignments
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Theoretical vibrational spectra compared to the experiment and the anomeric effect in 2-chloro-1,3,2-dioxaphosphorinane-2-oxide, -sulfide, and -selenide. II. Vibrational spectra and assignments

机译：与实验比较的理论振动光谱和在2-氯-1,3,2-二氧杂磷杂环丁烷-2-氧化物，-硫化物和-硒化物中的异头作用。二。振动光谱和分配

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2-Chloro-1,3,2-dioxaphosphorinane-2-oxide, -sulfide, and -selenide are studied with the help of DFT/B3LYP and several ab initio methods using a 6-311G** basis set. However, due to rather large relative energies of higher conformers in all three cases, the conformational equili-brium mixture contains more than 95% (see the preceding paper in this Journal) of the lowest chair -equatorial conformer (this indicates that the P=X bond is in the equatorial position), so we do not find any conformer bands in the experimental spectra and calculate our theoretical ones for the assignment only from the chair -equatorial conformer. The vibrational infrared and Raman spectra were calculated and are in fair agreement with their experimental counterparts. Potential energy distribution calculations are performed, and the theoretical modes where an experimental counterpart could be found to symmetry coordinates are assigned.
机译：在DFT / B3LYP的帮助下，使用6-311G **基集从头开始，研究了2-氯-1,3,2-二氧杂磷杂环丁烷-2-氧化物，-硫化物和-硒化物。但是，由于在所有三种情况下较高构象异构体的相对能量都相当大，因此构象平衡混合物包含95％以上的最低椅赤道构象异构体（这表明P = X键位于赤道位置），因此我们在实验光谱中未找到任何构象带，仅从椅子-赤道构象体计算了理论上的对应带。计算了红外振动光谱和拉曼光谱，并与它们的实验对应物完全吻合。进行势能分布计算，并分配可以找到对称对称坐标的实验模式的理论模式。

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