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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study on the Rearrangement between the Isomers of C_(60)X (X=O and S)
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Theoretical Study on the Rearrangement between the Isomers of C_(60)X (X=O and S)

机译：C_（60）X（X = O和S）异构体之间重排的理论研究

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摘要

The rearrangements between the closed [6,6] and open [5,6] isomers of C_(60)O, as well as the closed [6,6], closed [5,6], and open [5,6] isomers of C_(60)S have been studied using semiempirical AM1 and MNDO methods. The results show that the interconversion of the two isomers of C_(60)O follows a two-step pathway involving an intermediate and two transition states. The calculated activation barriers for the migration of oxygen from [6,6]-bond to [5,6]-bond through an intermediate are 189.1 and 54.6 kJ mol~(-1), respectively. In the opposite way, the calculated activation barriers for the migration of oxygen from [5,6]-bond to [6,6]-bond through an intermediate are 293.2 and 2.7 kJ mol~(-1), respectively. The interconversion of the closed [6,6] and the open [5,6] isomers of C_(60)S also follows a stepwise pathway via a local energy minimum corresponding to the closed [5,6] isomer. The calculated activation barriers for the migration of sulfur from [6,6]-bond to [5,6]-bond (in open [5,6] isomer) through the closed [5,6] isomer are 233.2 and 1.2 kJ mol~(-1), respectively. In the opposite way, the calculated activation barriers for the migration of sulfur from [5,6]-bond (in open [5,6] isomer) to [6,6]-bond via the closed [5,6] isomer are 82.0 and 150.5 kJ mol~(-1), respectively. The large barriers suggested that is should be possible to isolate the closed [6,6] and open [5,6] isomers of C_(60)O at room temperature. This is consistent with experimental results. In addition, it can be inferred from our results that rearrangement between the two isomers of C_(60)O can take place under heating or lighting conditions. Meanwhile, it can be deduced from our results that it should be possible to isolate both the closed [6,6] and the open [5,6] isomers of C_(60)S at room temperature and to convert one into the other when certain energy is offered. It seems that the closed [5,6] isomer of C_(60)S may not be observed experimentally at room temperature.
机译：C_（60）O的封闭[6,6]和开放[5,6]异构体之间的重排，以及封闭[6,6]，封闭[5,6]和开放[5,6]的异构体已经使用半经验AM1和MNDO方法研究了C_（60）S的异构体。结果表明，C_（60）O的两个异构体的相互转化遵循两步途径，涉及中间态和两个过渡态。计算出的氧通过中间物从[6,6]键迁移至[5,6]键的活化势垒分别为189.1和54.6 kJ mol〜（-1）。以相反的方式，计算出的氧通过中间物从[5,6]键迁移到[6,6]键的活化势垒分别为293.2和2.7 kJ mol〜（-1）。 C_（60）S的封闭[6,6]和开放[5,6]异构体的互变也遵循逐步路径，通过局部能量最小值对应于封闭[5,6]异构体。通过封闭的[5,6]异构体，硫从[6,6]键迁移至[5,6]键（在开放[5,6]异构体中）的迁移的活化势垒为233.2和1.2 kJ mol 〜（-1）。以相反的方式，计算得出的活化硫通过封闭的[5,6]异构体从[5,6]键（在开放的[5,6]异构体中）迁移到[6,6]键的活化势垒是分别为82.0和150.5 kJ mol〜（-1）。较大的壁垒表明，应该可以在室温下分离C_（60）O的封闭[6,6]和开放[5,6]异构体。这与实验结果一致。另外，从我们的结果可以推断，C_（60）O的两个异构体之间的重排可以在加热或光照条件下发生。同时，从我们的结果可以推断出，应该可以在室温下分离C_（60）S的封闭[6,6]和开放[5,6]异构体，并在室温下将其转化为另一种提供一定的能量。似乎在室温下无法通过实验观察到C_（60）S的封闭[5,6]异构体。

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