Weighted HOMO-LUMO energy separations for the polyene references of fullerenes with up to 100 carbon atoms

Aihara Jun-ichi; Oe Sumio

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Weighted HOMO-LUMO energy separations for the polyene references of fullerenes with up to 100 carbon atoms

机译：碳原子数最多为100的富勒烯的多烯参考的加权HOMO-LUMO能量分离

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The T value represents the HOMO-LUMO energy separation of a π-electronic system weighted with the number of conjugated atoms. We found that this value is kept almost constant for the polyene references defined graph-theoretically for isolated-pentagon isomers of fullerenes with up to 100 carbon atoms. On this numerical basis, the T value can safely be considered as a realistic index of kinetic stability or chemical inertness for all fullerenes without abutting pentagons.

机译：T值表示以共轭原子数加权的π电子系统的HOMO-LUMO能量分离。我们发现，对于理论上定义为具有最多100个碳原子的富勒烯的孤立五边形异构体的多烯参考，该值几乎保持恒定。在此数值基础上，T值可以安全地视为所有富勒烯在不邻接五边形的情况下动力学稳定性或化学惰性的现实指标。

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《Fullerene science and technology》 |1999年第5期|共8页
作者
Aihara Jun-ichi; Oe Sumio;
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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; Electronic structure; Isomers; Graph theory; Polyene; Isolated pentagon isomers;

机译：富勒烯;电子结构;异构体;图论;多烯;孤立的五边形异构体;

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1. Weighted HOMO-LUMO energy separations for the polyene references of fullerenes with up to 100 carbon atoms [J] . Aihara Jun-ichi, Oe Sumio Fullerene science and technology . 1999,第5期

机译：碳原子数最多为100的富勒烯的多烯参考的加权HOMO-LUMO能量分离
2. Validity of the weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes with up to 120 carbon atoms [J] . Mitsuho Yoshida, Jun-ichi Aihara Physical chemistry chemical physics: PCCP . 1999,第2期

机译：加权HOMO-LUMO能量分离作为具有多达120个碳原子的富勒烯的动力学稳定性指标的有效性
3. Weighted HOMO-LUMO energy separations of properly closed-shell fullerene isomers [J] . Jun-ichi Aihara, Mitsuho Yoshida Journal of molecular graphics & modelling . 2001,第2期

机译：适当闭壳富勒烯异构体的加权HOMO-LUMO能量分离
4. Characterization of carbon atoms chemical states in nanotubes containing soot materials and fullerene by XPS, XAES [C] . K. Maslakov, V. Bezmelnitsyn, A. Eletskii, International winterschool/Euroconference on electronic properties of novel materials . 2000

机译：XPS，XAEs的含有烟灰材料和富勒烯的纳米管中碳原子化学态的表征
5. Anisotropic etching of polymer films by high energy (approximately 100s of eV) oxygen atom neutral beams [D] . Panda, Siddhartha 1999

机译：高能（约100s eV）氧原子中性束对聚合物膜的各向异性刻蚀
6. A Geometric Principle May Guide Self-Assembly of Fullerene Cages from Clathrin Triskelia and from Carbon Atoms [O] . Stan Schein, Michelle Sands-Kidner 2008

机译：几何原理可指导网格蛋白Triskelia和碳原子中富勒烯笼的自组装。
7. Energy transfer among distant quantum systems in spatially shaped laser fields: Two H atoms with the internuclear separation of 5.29 nm (100 a.u.) [O] . Paramonov, Guennaddi K., Kühn, Oliver, Bandrauk, Andre D. 2011

机译：空间形状激光中遥远量子系统间的能量转移场：两个H原子，核间距为5.29 nm（100 a.u.）

Weighted HOMO-LUMO energy separations for the polyene references of fullerenes with up to 100 carbon atoms

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