THEORETICAL-ANALYSIS OF C-60 AND ITS PT-DERIVATIVES

被引：3

作者：

LEE, KH

LEE, HM

LEE, WR

机构：

[1] Department of Chemistry, WonKwang University, Iri

来源：

SYNTHETIC METALS | 1995年 / 70卷 / 1-3期

关键词：

D O I：

10.1016/0379-6779(94)02934-Q

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structures of the C-60, (H3P)(2)Pt(eta(2)-C2H4), and (H3P)(2)Pt(eta(2)-C-60) are calculated by using the EHT-MO method with the fragment analysis. We have modified the EHT parameters so as to yield the energy level correlation and optical transition gap for the previous theoretical result of C-60. In Pt-derivatives, our FMO results with the modified parameters show that the carbon-carbon double bonds of C-60 and ethene react like those of electron-poor arenes and alkenes. Back donation is much stronger in the C-60 complex than in the ethylene complex : the amount of charge transfer is about two times larger and the stabilization energy is about 0.24eV larger.

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页码：1501 / 1502

页数：2

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