Hiking on the potential energy surface of a functional tyrosinase model - implications of singlet, broken-symmetry and triplet description

被引：27

作者：

Hoffmann, Alexander ^{[1
]}

Herres-Pawlis, Sonja ^{[1
]}

机构：

[1] Univ Munich, Dept Chem, D-81377 Munich, Germany

来源：

CHEMICAL COMMUNICATIONS | 2014年 / 50卷 / 04期

关键词：

O-O BOND; COPPER(I) COMPLEX; HYDROXYLATION; REACTIVITY; MECHANISM; ACTIVATION; CONVERSION; OXIDATION; MOLECULE; SYSTEM;

D O I：

10.1039/c3cc46893c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The singlet, open-shell singlet and triplet potential energy surfaces (PES) for the peroxo state of a catalytic functional tyrosinase model have been investigated by density functional theory calculations. The broken-symmetry solution exhibits considerable stabilisation over the whole PES but the importance of the triplet state is unravelled as well.

引用

页码：403 / 405

页数：3

共 41 条

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