A theoretical analysis on the interaction between tin(II) porphyrin and platinum and the electronic characteristics of their reaction product

被引：7

作者：

Dy, Eben Sy ^{[1
]}

Kasai, Hideaki ^{[1
]}

机构：

[1] Osaka Univ, Dept Precis Sci & Technol & Appl Phys, Suita, Osaka 5650871, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 422卷 / 4-6期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/j.cplett.2006.02.108

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 modeled the interaction between tin(II) porphyrin (SnPor) and platinum (Pt) by density functional theory. Our calculations indicate that Pt binds strongly on SnPor and that SnPor enhances the catalytic property of Pt for reduction reactions. This enhancement is attributed to the partial negative charge on Pt, the low electron density at Pt and the localization of frontier electrons oil Pt. Of note, the electron affinity of SnPor-Pt is low (0.13 eV). In the SnPor-Pt-1 state, SnPor stabilizes the extra negative charge while a very loose HOMO electron localizes on Pt - suggesting that SnPor-Pt can also be used for ligand-to-metal charge transfer. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：539 / 542

页数：4

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