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首页> 外文期刊>Chemistry: A European journal >Synthesis, Structure, an Properties of Novel Open-Cage Fullerenes Having Heteroatom(s) on the Rim of the Orifice
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Synthesis, Structure, an Properties of Novel Open-Cage Fullerenes Having Heteroatom(s) on the Rim of the Orifice

机译：孔边缘具有杂原子的新型开笼式富勒烯的合成，结构和性质

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摘要

A thermal liquid-phase reaction of fullerent C_(60) with 3-(2-phridyl)-5,6-diphenyl-1,2,4-triazine afforded azaopen-cage fullerene derivative 5 having an eight-membered-ring orifice on the fullerene cage. Compound 5 was found to undergo oxidative ring-enlargement reactions with singlet oxygen under photo-irradiation to give azadioxo-open-cage fullerene derivatives 9 and 10, which have a 12-membered-ring orifice, in addition to a small amount of azadioxa-open-cage fullerene derivative 11, which has a 10-membered-ring orifice. A thermal reaction of 9 with elemental sulfur in the presence of tetrakis(dimethylamino)ethylene resulted in further ring-enlargement to give azadioxothia-open-cage fullerene derivative 15, which has a 13-membered-ring orifice. The structures of 5 and 15 were determined by X-ray crystallograph, while those of 9, 10, and 11 were confirmed by the agreement of observed ~(13)C NMR spectra with those obtained by DFT-GIAO calculations. These reactions were rationalized based on the results of molecular orbital calculations. Following electrochemical measurements, compounds 9 and 10, which have two carbonyl groups on the rim of the orifice, were found to be more readily reduced than C_(60) itself (the first reduction potential was found to be 0.2 V lower than that of C_(60)), while the first reduction potentials of other open-cage fullerene derivatives, 5, 11, and 15, were nearly the same as that of C_(60).
机译：富勒C_（60）与3-（2-吡啶基）-5,6-二苯基-1,2,4-三嗪的热液相反应，得到氮杂戊烯笼式富勒烯衍生物5，其上具有八元环孔富勒烯笼。发现化合物5在光辐照下与单线态氧发生氧化环扩大反应，从而得到氮杂二氧-开环笼式富勒烯衍生物9和10，它们除了少量的氮杂二氧杂-外还具有12元环孔。开笼式富勒烯衍生物11，其具有10元环孔。 9在四（二甲基氨基）乙烯存在下与元素硫的热反应导致进一步的环扩环，从而得到具有13元环孔的氮杂二硫杂菊酯-开笼式富勒烯衍生物15。 5和15的结构由X射线晶体衍射仪确定，而9、10和11的结构由观察到的〜（13）C NMR光谱与DFT-GIAO计算获得的一致。这些反应是根据分子轨道计算的结果合理化的。经过电化学测量，发现在孔边缘上具有两个羰基的化合物9和10比C_（60）本身更容易还原（发现第一还原电位比C_（60）低0.2 V （60）），而其他开笼富勒烯衍生物5、11和15的第一还原势几乎与C_（60）相同。

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