Correlation between strain energies of proper fullerenes and their topological invariants. Part II. Fullerenes with isolated pentagons

Ivanciuc Ovidiu; Balaban Alexandru T.; Babic Darko

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Correlation between strain energies of proper fullerenes and their topological invariants. Part II. Fullerenes with isolated pentagons

机译：适当的富勒烯的应变能与其拓扑不变量之间的相关性。第二部分富勒烯与孤立的五边形

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By selecting 5 or 6 parameters from the 14 possible topological parameters referring to the disposition of the 5- and 6-membered rings around each edge in a proper fullerene with isolated pentagons, it is possible to obtain good correlations with calculated (MM+) energies of fullerenes. The correlations were tested on all isomers of IPR fullerenes with 94 to 100 carbon atoms, and standard deviations around 2.5 kcal/mol were obtained.

机译：通过从14个可能的拓扑参数中选择5或6个参数，这些参数是指在具有隔离的五边形的适当富勒烯中，每个边缘周围的5元和6元环的布置，可以与计算出的（MM +）能量获得良好的相关性。富勒烯。对具有94至100个碳原子的IPR富勒烯的所有异构体进行了相关性测试，得出的标准偏差约为2.5 kcal / mol。

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《Fullerene science and technology》 |1999年第1期|共15页
作者
Ivanciuc Ovidiu; Balaban Alexandru T.; Babic Darko;
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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; Strain; Molecular structure; Correlation methods; Strain energy;

机译：富勒烯应变分子结构相关方法应变能;

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1. Correlation between strain energies of proper fullerenes and their topological invariants. Part II. Fullerenes with isolated pentagons [J] . Ivanciuc Ovidiu, Balaban Alexandru T., Babic Darko Fullerene science and technology . 1999,第1期

机译：适当的富勒烯的应变能与其拓扑不变量之间的相关性。第二部分富勒烯与孤立的五边形
2. Correlation found between the HOMO-LUMO energy separation and the chemical reactivity at the most reactive site for isolated-pentagon isomers of fullerenes [J] . Aihara Jun-ichi Physical chemistry chemical physics: PCCP . 2000,第14期

机译：富勒烯的孤立五边形异构体的HOMO-LUMO能量分离与最活泼位点的化学反应性之间的相关性
3. PM3 localization energies for the isolated-pentagon isomers of the C-84 fullerene [J] . Mizorogi N., Aihara J. Physical chemistry chemical physics: PCCP . 2003,第16期

机译：C-84富勒烯的孤立五边形异构体的PM3定位能
4. DESIGNING FULLERENE MATERIALS WITH HEPTAGONAL AND PENTAGONAL DEFECTS [C] . Brett I. Dunlap NATO Advanced Research Workshop on the Chemical Physics of Fullerenes 10 (and 5) Years Later . 1996

机译：用臀翼和五角形缺陷设计富勒烯材料
5. Fullerene-acene chemistry: Part I. Studies on the regioselective reduction of acenes and acene quinones; Part II. Progress toward the synthesis of large acenes and their Diels-Alder chemistry with [60]fullerene [D] . Athans, Andreas John 2007

机译：富勒烯-并苯化学：第一部分。对并苯和并苯醌的区域选择性还原的研究；第二部分[60]富勒烯在大并苯的合成及其Diels-Alder化学上的进展
6. From the Cover: A geometric constraint the head-to-tail exclusion rule may be the basis for the isolated-pentagon rule in fullerenes with more than 60 vertices [O] . Stan Schein, Tara Friedrich 2008

机译：从封面开始：几何约束（从头到尾的排除规则）可能是具有60个以上顶点的富勒烯中孤立五边形规则的基础
7. A geometric constraint, the head-to-tail exclusion rule, may be the basis for the isolated-pentagon rule in fullerenes with more than 60 vertices [O] . Schein, Stan, Friedrich, Tara 2008

机译：几何约束（从头到尾的排除规则）可能是具有超过60个顶点的富勒烯中孤立五边形规则的基础

Correlation between strain energies of proper fullerenes and their topological invariants. Part II. Fullerenes with isolated pentagons

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