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首页> 外文期刊>Chemistry: A European journal >Capturing the antiaromatic ~(#6094)C _(68) carbon cage in the radio-frequency furnace
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Capturing the antiaromatic ~(#6094)C _(68) carbon cage in the radio-frequency furnace

机译：在射频炉中捕获抗芳香族〜（＃6094）C _（68）碳笼

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Although all fullerenes do not satisfy the classical aromaticity condition, as a result of their nonplanar nature, they experience effective stabilization due to extensive cyclic π-electron delocalization and exhibit pronounced "spherical aromaticity". This feature has raised the question of the opposite phenomenon, that is, the existence of antiaromatic carbon cages. Here the first experimental evidence of the existence of antiaromatic fullerenes is reported. The elusive ~(#6094)C _(68) was effectively captured as C _(68)Cl _8 by in situ chlorination in the gas phase during radio-frequency synthesis. The chlorinated cage was separated by means of multistage HPLC, and its connectivity unambiguously determined by single-crystal X-ray analysis. Halogen-stripped pristine ~(#6094)C _(68) was monitored by mass spectrometry of the chlorinated C _(68)Cl _8 cage. Quantum chemical calculations reveal the highly antiaromatic character of ~(#6094)C _(68), in accordance with all geometric, energetic, and magnetic criteria of aromaticity. Chlorine addition leads to substantial stabilization of the cage owing to aromatization in the resulting C _(68)Cl _8, which explains its high abundance in the primary fullerene soot. This work provides new insights into the process of fullerene formation and better understanding of aromaticity phenomena in general. Antiaromatic fullerene: The existence of antiaromatic carbon cages has been experimentally confirmed by capturing the highly antiaromatic ~(#6094)C _(68) through in situ chlorination. The structure of the resulting chlorinated derivative C _(68)Cl _8 was unambiguously determined by single-crystal X-ray analysis. (see figure).
机译：尽管所有富勒烯都不满足经典的芳香性条件，但由于它们的非平面性质，它们由于广泛的环状π电子离域而经历有效的稳定化，并表现出明显的“球形芳香性”。该特征提出了相反现象的问题，即存在抗芳族碳笼。这里报道了抗芳烃富勒烯存在的第一个实验证据。在射频合成过程中，气相中的原位氯化有效地将难以捉摸的〜（＃6094）C _（68）捕获为C _（68）Cl _8。通过多级HPLC分离氯化笼，并通过单晶X射线分析明确确定其连通性。通过氯化C _（68）Cl _8笼的质谱法监测脱卤素的原始〜（＃6094）C _（68）。量子化学计算揭示了〜（＃6094）C _（68）的高度抗芳烃特性，符合所有几何，高能和磁性芳香性标准。由于生成的C_（68）Cl_8中有芳构化作用，因此添加氯会导致笼子的稳定，这说明其在富勒烯初级烟灰中的丰度很高。这项工作提供了对富勒烯形成过程的新见解，并更好地了解了一般的芳香性现象。抗芳烃富勒烯：通过原位氯化捕获高度抗芳烃〜（＃6094）C _（68），已通过实验证实了抗芳烃碳笼的存在。通过单晶X射线分析明确地确定了所得氯化衍生物C_（68）Cl_8的结构。 （见图）。

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