The usefulness of time-dependent density functional theory to describe the electronic spectra of Ti-containing catalysts

被引：44

作者：

O'Shea, VAD ^{[1
]}

Capel-Sanchez, M ^{[1
]}

Blanco-Brieva, G ^{[1
]}

Campos-Martin, JM ^{[1
]}

Fierro, JLG ^{[1
]}

机构：

[1] CSIC, Inst Catalisis & Petroleoquim, Madrid 28049, Spain

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2003年 / 42卷 / 47期

关键词：

density functional theory; heterogeneous catalysis; surface chemistry; titanium; UV/Vis spectroscopy;

D O I：

10.1002/anie.200351452

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A good correlation between the experimental UV/Vis spectra of titanium-containing catalysts and the photophysical properties calculated using time-dependent density functional theory (TD-DFT) has been found for a ligand to metal charge transfer (LMCT) from an oxygen atom to a TiIV ion (see scheme). This finding makes the TD-DFT methodology an excellent tool to generate and interpret the electronic spectra of isolated atoms on the surface of heteroatom-containing inorganic substrates.

引用

页码：5851 / 5854

页数：4

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