Stabilisation of the [6]-prismane structure by silicon substitution

被引：7

作者：

Equbal, Asif ^{[1
]}

Srinivasan, Shwetha ^{[1
]}

Sathyamurthy, Narayanasami ^{[1
,2
]}

机构：

[1] Indian Inst Sci Educ & Res, Dept Chem Sci, Sect 81, Sas Nagar 140306, Manauli, India

[2] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India

来源：

JOURNAL OF CHEMICAL SCIENCES | 2017年 / 129卷 / 07期

关键词：

6]-Prismane; silabenzene; germanobenzene; benzene-capped fullerene; BENZENE DIMER; AB-INITIO; PENTAPRISMANE; HEXAPRISMANE; PRISMANES; COMPLEXES; MOLECULES; ENERGIES; CLUSTERS; BINDING;

D O I：

10.1007/s12039-017-1264-8

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Using the second-order Moller-Plesset perturbation (MP2) theoretic method and the cc-pVDZ basis set, it is shown that with an increase in the number of carbon atoms substituted by silicon, the [6]-prismane structure becomes increasingly more stable, relative to the two isolated benzene (like) structures. A similar trend is observed for germanium substituted prismanes as well. Extending this investigation, the stability of benzene-capped fullerene ( fused with benzene) is also investigated.

引用

页码：911 / 917

页数：7

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