Vibronic couplings in cycloadditions to fullerenes

被引：9

作者：

Haruta, Naoki ^{[1
]}

Sato, Tohru ^{[1
]}

Iwahara, Naoya ^{[1
]}

Tanaka, Kazuyoshi ^{[1
]}

机构：

[1] Kyoto Univ, Grad Sch Engn, Dept Mol Engn, Nishikyo Ku, Y Kyoto 6158510, Japan

来源：

XXIST INTERNATIONAL SYMPOSIUM ON THE JAHN-TELLER EFFECT 2012 | 2013年 / 428卷

关键词：

CHEMICAL-REACTIVITY; DENSITY;

D O I：

10.1088/1742-6596/428/1/012003

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

It is known to be difficult to predict the regioselectivity of cycloadditions to fullerenes based on the frontier orbital theory. To discuss the chemical reactivity of C-60, vibronic coupling constants for localized stretching vibrational modes of C-60 anion which are the hypothetical reaction modes of cycloadditions are calculated. Furthermore, the product ratio of C-60 bisadduct (C-60 X 2) is evaluated in the same way by considering the electronic state of C-60 monoadduct anion (C-60 X anion). It is found that there is a good correlation between vibronic coupling constants for the localized modes and experimental regioselectivity.

引用

页数：7

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