Combined Electron-Diffraction and Spectroscopic Determination of the Structure of Spiropentane, C5H8,The Journal of Physical Chemistry A

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Combined Electron-Diffraction and Spectroscopic Determination of the Structure of Spiropentane, C5H8
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-06-26 00:00:00 , DOI: 10.1021/acs.jpca.7b04450
Jason W. Sandwisch ₁ , Blake A. Erickson ₁ , Kenneth Hedberg ₁ , Joseph W. Nibler ₁

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Gas-phase electron-diffraction (GED) data have been combined with recent spectroscopic rotational constants to determine the r_α⁰ structural parameters for spiropentane, C₅H₈. The structure has D_2d symmetry, and the results yield values of 1.105(2) Å for the CH bond length, 1.557(3) Å for the distal CC bond length, and a smaller value of 1.482(1) Å for the four lateral CC bonds that connect to the central carbon atom. The HCH angle is 113.7(13)°, and the HCH flap angle, defined as the angle of the HCH bisector and the distal CC bond, is 150.2(16)°. Corresponding r_g values are 1.122(2) Å, 1.560(3) Å, 1.485(1) Å, 115.1(13)°, and 148.9 (16)°. The results are in good accord with values from density functional calculations (B3LYP/cc-pVTZ) and resolve some questions about the structure reported in an earlier GED study, in particular about the HCH angle and anomalous rotational constants calculated for the structure.

中文翻译：

电子衍射和光谱法测定螺戊烷C ₅ H _8的结构

气相电子衍射（GED）数据已经与最近分光转动常数组合以确定所述ř _α⁰为spiropentane结构参数，C ₅ ħ ₈。该结构具有D _{2 d}对称性，CH键长度的结果屈服值为1.105（2）Å，CC端长度的屈服值为1.557（3）Å，四者的屈服值为1.482（1）Å连接到中心碳原子的侧向CC键。HCH角为113.7（13）°，定义为HCH等分线与远端CC键的角度的HCH瓣角为150.2（16）°。对应的r _g值是1.122（2）Å，1.560（3）Å，1.485（1）Å，115.1（13）°和148.9（16）°。结果与密度泛函计算（B3LYP / cc-pVTZ）的值非常吻合，并解决了有关GED早期研究中报告的结构的一些问题，特别是有关HCH角和为该结构计算的反常旋转常数的问题。

更新日期：2017-06-28

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