On the ferryl catalyst: Electronic structure and optimized ab initio geometry

被引：5

作者：

Miranda, U. ^{[1
,2
]}

Varandas, A. J. C. ^{[1
,2
]}

Kaplan, I. G. ^{[3
]}

机构：

[1] Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal

[2] Univ Coimbra, Ctr Quim, P-3004535 Coimbra, Portugal

[3] Univ Nacl Autonoma Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 595卷

关键词：

CONFIGURATION-INTERACTION CALCULATIONS; DEGENERATE PERTURBATION-THEORY; SELECTIVE OXIDATION; CONTAINING ZEOLITES; QUANTUM-CHEMISTRY; FEZSM-5; ZEOLITES; ACTIVE OXYGEN; BASIS-SET; ACTIVATION; BENZENE;

D O I：

10.1016/j.cplett.2014.01.056

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：

Full geometry optimizations have been carried out in order to determine the structure of the global minimum for the quintet state of the isolated alpha-center [FeO](2+) using the neutral cluster OFe(OH)(2) as a model. The intrinsic reaction coordinate and a potential energy cut were calculated aiming at the examination of other low-energy structures. The absolute minimum here reported for the title species differs from the structures reported in other molecular orbital-based studies. Such a structure has been analyzed in order to determine the oxidation state of the Fe atom in the ferryl catalyst. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：175 / 179

页数：5

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