AM1 investigation of the structures of C60:tBu-calix[8]arene 1:1 adducts

Lara-Ochoa F.; Cruz R.; Martinez M.; Silaghi-Dumitrescu I.; Cogordan J.A.

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AM1 investigation of the structures of C60:tBu-calix[8]arene 1:1 adducts

机译：AM1研究C60：tBu-杯[8]芳烃1：1加合物的结构

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The 1:1 adduct of tBu-calix[8]arene with C60 is due to weak interactions of the tBu groups of the host molecule and fullerene. According to the present AM1 calculations, in the first step of complexation, a completely opened structure 1b adduct is formed which by heating is transformed into 1a where the fullerene is partially included in the cavity of the calixarene.

机译：tBu-calix [8]芳烃与C60的1：1加合物是由于宿主分子的tBu基团与富勒烯之间的相互作用较弱。根据目前的AM1计算，在络合的第一步中，形成了完全开放的结构1b加合物，该加合物通过加热转化为1a，其中富勒烯部分包含在杯芳烃的空腔中。

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《Fullerene science and technology》 |1999年第3期|共9页
作者
Lara-Ochoa F.; Cruz R.; Martinez M.; Silaghi-Dumitrescu I.; Cogordan J.A.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Fullerenes; Molecular structure; Molecular dynamics; Computational methods; Complexation; Heating; Calixarene;

机译：富勒烯分子结构分子动力学计算方法复杂加热lix芳烃;

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AM1 investigation of the structures of C60:tBu-calix[8]arene 1:1 adducts

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