Potential energy surfaces of metal-ligand interactions obtained using density functional theory

被引：0

作者：

Marino, T ^{[1
]}

Mineva, T ^{[1
]}

Russo, N ^{[1
]}

Sicilia, E ^{[1
]}

Toscano, M ^{[1
]}

机构：

[1] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, CS, Italy

来源：

METAL-LIGAND INTERACTIONS IN CHEMISTRY, PHYSICS AND BIOLOGY | 1999年 / 546卷

关键词：

D O I：

暂无

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

In this paper we will show the potentialities of density functional theory to build-up the potential energy surfaces of a series of reactions in which metals are involved. The studied processes are: AlCN --> AlNC Al + H(2)O Cu(+) + Glycine Sc(+) + H(2)O CO(2) activation in carbonic anhydrase Different exchange-correlation potentials and basis sets have been employed with the aim to find the best coupling able to give reliable results in reasonable computation time. Results are discussed and compared with the available experimental and previous theoretical data.

引用

页码：207 / 226

页数：20

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