Theoretical Studies on the Structures and Strain Energies of Cycloparaphenylenes
Theoretical Studies on the Structures and Strain Energies of Cycloparaphenylenes
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DOI：
10.1021/ol1006168
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发表时间：
2010-05-21
期刊：
影响因子：
5.2
通讯作者：
Itami, Kenichiro
中科院分区：
文献类型：
--
作者：
Segawa, Yasutomo;Omachi, Haruka;Itami, Kenichiro
在B3 LYP/6- 31 G（d）水平上，用OFT方法计算了环对苯撑（cycloparaphenylenes，CPP）的结构和应变能.发现[12]CPP的15种稳定构象为局部极小结构。实验还发现，[12]CPP的苯环在室温下可以自由旋转。根据CPP、联苯和对三联苯的同键反应，估算了[n]CPP（n = 6-20）的应变能。还发现CPP与环对苯乙炔（CPPAs）相比具有更高的应变能。
The structures and strain energies of cycloparaphenylenes (CPPs) have been determined by OFT calculation at the B3LYP/6-31G(d) level of theory. Fifteen stable conformations of [12]CPP were found as local minimum structures. It was also found that benzene rings of [12]CPP can rotate rather freely at room temperature. The strain energies of [n]CPP (n = 6-20) were estimated on the basis of the homodesmotic reaction using CPP, biphenyl, and p-terphenyl. It was also found that CPPs have higher strain energy in comparison to cycloparaphenyleneacetylenes (CPPAs).