An investigation of oxidation and reduction of C60, the excited states, energy gaps and stability using semi-empirical and ab initio methods

被引：3

作者：

Santos, JD

Longo, E

Taft, CA

机构：

[1] Ctr Brasileiro Pesquisas Fis, BR-22290180 Rio De Janeiro, Brazil

[2] Univ Estadual Goias, Dept Quim, BR-75110380 Anapolis, Go, Brazil

[3] Univ Fed Sao Carlos, Dept Quim, Lab Interdisciplinar Eletroquim & Ceram, BR-13565905 Sao Carlos, SP, Brazil

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 538卷

基金：

巴西圣保罗研究基金会;

关键词：

ab initio methods; vertical bar HOMO - LUMO vertical bar; reduction of C-60;

D O I：

10.1016/S0166-1280(00)00705-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have used semi-empirical and ab initio methods to investigate the various oxidation and reduction states of C-60 With their respective more energetically stable excited states resulting from variations of the charge from +12 to -12 electrons in the system with singlet, doubler, tripler and quadruplet multiplicities. We have analysed the various conformations, energy variations. /HOMO - LUMO/, system charges, average interatomic distances as well as regions of minimum energies resulting from the simulation of the possible reaction routes. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：211 / 223

页数：13

共 22 条

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