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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical investigation into the structural, thermochemical, and electronic properties of the decathio[10]circulene
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Theoretical investigation into the structural, thermochemical, and electronic properties of the decathio[10]circulene

机译：十硫代[10]环的结构，热化学和电子性质的理论研究

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摘要

For the first time, a theoretical study has been performed on the prototypical decathio[10]circulene (C_(20)S_(10)) species, which is an analogue of the novel octathio[8]circulene "Sulflower" molecule (C_(16)S_8). Examinations of the singlet and triplet states of C20S10 were made at the B3LYP/6-311G(d) level. Local minima of C_2 and C_s symmetry were found for the lowest singlet and triplet states, respectively. The stability of C_(20)S _(10) was assessed by calculating the ΔH°_f of C_(16)S_8 and C_(20)S_(10) and the ?H o for their decomposition into C_2S units. Frontier molecular orbital plots show that structural adjacent steric factors along with the twist and strain orientations of C_(20)S_(10) do not disturb the aromatic ?-delocalizing effects. In fact, C_(20)S_(10) maintains the same p_z HOMO character as C_(16)S_8. These similarities are further verified by density-of-states characterization. Calculated infrared spectra of C_(16)S_8 and C _(20)S_(10) show broad similarities. Molecular electrostatic potential results reveal that eight of the peripheral sulfur atoms are the most electronegative atoms in the molecule, while the interior ten-membered ring exhibits virtually no electronegativity.
机译：首次对原型十硫[10]环（C_（20）S_（10））物种进行了理论研究，该原型是新型八硫[8]环“ Sulflower”分子（C_（ 16）S_8）。在B3LYP / 6-311G（d）水平上测试了C20S10的单重态和三重态。对于最低的单重态和三重态，分别发现了C_2和C_s对称性的局部极小值。通过计算C_（16）S_8和C_（20）S_（10）的ΔH°_f以及将其分解为C_2S单元的ΔHo来评估C_（20）S _（10）的稳定性。前沿的分子轨道图表明，结构相邻的空间因素以及C_（20）S_（10）的扭曲和应变取向不会干扰芳族α-离域作用。实际上，C_（20）S_（10）保持与C_（16）S_8相同的p_z HOMO字符。通过状态密度表征进一步验证了这些相似性。 C_（16）S_8和C_（20）S_（10）的计算红外光谱显示出广泛的相似性。分子静电势结果表明，外围的八个硫原子是分子中最具负电性的原子，而内部的十元环实际上没有电负性。

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