The active site of low-temperature methane hydroxylation in iron-containing zeolites
暂无分享,去创建一个
Edward I. Solomon | Bert F. Sels | Liviu Ungur | Robert A. Schoonheydt | B. Sels | E. Solomon | K. Pierloot | R. Schoonheydt | Pieter Vanelderen | Kristine Pierloot | L. Ungur | Benjamin E. R. Snyder | Pieter Vanelderen | Max L. Bols | Simon D. Hallaert | Lars H. Böttger | L. Böttger | Simon D Hallaert
[1] Roland Lindh,et al. New relativistic ANO basis sets for transition metal atoms. , 2005, The journal of physical chemistry. A.
[2] J. Nováková,et al. Role of the Fe-zeolite structure and iron state in the N2O decomposition: Comparison of Fe-FER, Fe-BEA, and Fe-MFI catalysts , 2009 .
[3] G. Panov. Advances in Oxidation Catalysis; Oxidation of Benzene to Phenol by Nutrous Oxide , 2000 .
[4] L. Que,et al. High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy , 2013 .
[5] Frank Neese,et al. Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory , 2002 .
[6] L. Que,et al. Toward the Synthesis of More Reactive S = 2 Non-Heme Oxoiron(IV) Complexes , 2015, Accounts of chemical research.
[7] A. Stone,et al. Mössbauer Spectrum of Fe2+ in a Square‐Planar Environment , 1967 .
[8] B. Roos,et al. A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) , 2004 .
[9] Z. Sobalík,et al. Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis , 2012 .
[10] Felipe Zapata,et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table , 2016, J. Comput. Chem..
[11] A. A. Shteinman,et al. Evolution of Iron States and Formation of α-Sites upon Activation of FeZSM-5 Zeolites , 2002 .
[12] A. A. Shteinman,et al. Kinetic isotope effects and mechanism of biomimetic oxidation of methane and benzene on FeZSM-5 zeolite , 1997 .
[13] L. Chibotaru,et al. Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation. , 2012, The Journal of chemical physics.
[14] J. Newsam,et al. Structural characterization of zeolite beta , 1988, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.
[15] Per-Åke Malmqvist,et al. Multiconfiguration perturbation theory with imaginary level shift , 1997 .
[16] E. Solomon,et al. Magnetic circular dichroism spectroscopy as a probe of the geometric and electronic structure of non-heme ferrous enzymes , 1995 .
[17] R J Williams,et al. Metalloenzymes: the entatic nature of their active sites. , 1968, Proceedings of the National Academy of Sciences of the United States of America.
[18] A. A. Shteinman,et al. The state of iron in the Fe-ZSM-5-N2O system for selective oxidation of methane to methanol from data of Mössbauer spectroscopy , 1998 .
[19] P. Klüfers,et al. A stable molecular entity derived from rare iron(II) minerals: the square-planar high-spin-d6 Fe(II)O4 chromophore. , 2011, Angewandte Chemie.
[20] R. Hoffmann,et al. Transition metal pentacoordination , 1975 .
[21] B. Weckhuysen,et al. Recent progress in diffuse reflectance spectroscopy of supported metal oxide catalysts , 1999 .
[22] K. Abboud,et al. A high-spin square-planar Fe(ii) complex stabilized by a trianionic pincer-type ligand and conclusive evidence for retention of geometry and spin state in solution† †Electronic supplementary information (ESI) available: Detailed experimental conditions, elemental analysis, 1H-NMR spectroscopy, magne , 2014, Chemical science.
[23] B. Sels,et al. Transition-metal ions in zeolites: coordination and activation of oxygen. , 2010, Inorganic chemistry.
[24] Haian Xia,et al. Direct Spectroscopic Observation of Fe(III)-Phenolate Complex Formed From the Reaction of Benzene With Peroxide Species on Fe/ZSM-5 At Room Temperature , 2008 .
[25] Christel M. Marian,et al. A mean-field spin-orbit method applicable to correlated wavefunctions , 1996 .
[26] A. Rosa,et al. Is [FeO](2+) the active center also in iron containing zeolites? A density functional theory study of methane hydroxylation catalysis by Fe-ZSM-5 zeolite. , 2010, Inorganic chemistry.
[27] Mindy I. Davis,et al. Geometric and electronic structure/function correlations in non-heme iron enzymes. , 2000, Chemical reviews.
[28] Bernd Schimmelpfennig,et al. The restricted active space (RAS) state interaction approach with spin-orbit coupling , 2002 .
[29] K. A. Dubkov,et al. Low-temperature oxidation of methane to methanol on FeZSM-5 zeolite , 1998 .
[30] C. Lamberti,et al. Structure and nuclearity of active sites in Fe-zeolites: comparison with iron sites in enzymes and homogeneous catalysts. , 2007, Physical chemistry chemical physics : PCCP.
[31] Walter Loewenstein,et al. The distribution of aluminum in the tetrahedra of silicates and aluminates , 1954 .
[32] A. Stone,et al. Vibronic Polarization in the Electronic Spectra of Gillespite, a Mineral Containing Iron(II) in Square-Planar Coordination , 1966 .
[33] Stefanie A. Cantalupo,et al. High-spin square-planar Co(II) and Fe(II) complexes and reasons for their electronic structure. , 2012, Angewandte Chemie.
[34] G. Centi,et al. Performance of Fe-BEA catalysts for the selective hydroxylation of benzene with N2O , 2004 .
[35] Frank Neese,et al. MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S >/= (1)/(2). Applications to S = (1)/(2) and S = (5)/(2). , 1999, Inorganic chemistry.
[36] Björn O. Roos,et al. Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .
[37] E. Solomon,et al. Spectroscopic and electronic structure studies of aromatic electrophilic attack and hydrogen-atom abstraction by non-heme iron enzymes , 2006, Proceedings of the National Academy of Sciences.
[38] Roland Lindh,et al. Main group atoms and dimers studied with a new relativistic ANO basis set , 2004 .
[39] B. Braun,et al. A dinuclear molecular iron(II) silicate with two high-spin square-planar FeO4 units. , 2013, Angewandte Chemie.