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
收藏
页码：175 / 179
页数：5
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