Recent application of calculations of metal complexes based on density functional theory

被引：53

作者：

Qi, Shi-Chao ^{[1
]}

Hayashi, Jun-ichiro ^{[1
]}

Zhang, Lu ^{[1
]}

机构：

[1] Kyushu Univ, Inst Mat Chem & Engn, 6-1 Kasuga Koen, Kasuga, Fukuoka 8168580, Japan

来源：

RSC ADVANCES | 2016年 / 6卷 / 81期

基金：

日本学术振兴会;

关键词：

GENERALIZED-GRADIENT-APPROXIMATION; MAIN-GROUP THERMOCHEMISTRY; GAS-PHASE REACTION; REACTION-MECHANISM; DFT CALCULATIONS; HYDROLYSIS MECHANISM; CORRELATION-ENERGY; AB-INITIO; NONCOVALENT INTERACTIONS; EPSILON-CAPROLACTONE;

D O I：

10.1039/c6ra16168e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory (DFT) has become a widely applied computational tool in most chemistry fields. Because of its applicability, DFT calculations involving metal complexes are reviewed. The achievements in the applications of DFT and the diverse DFT usage modes are shown. Developments of exchange-correlation functionals and weak interaction corrections are concisely illustrated. Moreover, practical applications of different functionals are compared and suggestions regarding the selection of functionals are presented. There are basically two methods of obtaining highly accurate exchange-correlation functionals, and borrowing the concept of orbitals from ab initio method is still unavoidable in DFT for the foreseeable future.

引用

页码：77375 / 77395

页数：21

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