1 Costas M, Mehn M P, Jensen M P, et al. Dioxygen activation at mononuclear nonheme iron active sites: Enzymes, models, and intermediates. Chem Rev, 2004, 104: 939-986
[2]
8 Yoshizawa K, Shiota Y, Yamabe T. Intrinsic reaction coordinate analysis of the conversion of methane to methanol by an iron-oxo species: A study of crossing seams of potential energy surfaces. J Chem Phys, 1999, 111: 538-545??
[3]
9 Lü L L, Wang Y C, Wang Q, et al. Why is Pt4+ the least efficient cationic cluster in activating the C-H bond in methane? Two-state reaction computational investigation. J Phys Chem C, 2010, 114: 17610-17620
[4]
10 Neese F. Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: A case study. J Am Chem Soc, 2006, 128: 10213-10222??
[5]
12 Elgren T E, Orville A M, Kelly K A, et al. Crystal structure and resonance Raman studies of protocatechuate 3,4-dioxygenase complexed with 3,4-dihydroxyphenylacetate. Biochemistry, 1997, 36: 11504-11513
[6]
13 Frisch M J. Gaussian 03. Revision-E.01. Gaussian Inc., Pittsburgh PA, 2003
[7]
22 Isobe H, Yamanaka S, Kuramitsu S, et al. Regulation mechanism of spin-orbit coupling in charge-transfer-induced luminescence of imidazopyrazinone derivatives. J Am Chem Soc, 2008, 130: 132-149??
[8]
23 Granovsky A A. GAMESS Program. Moscow: Moscow State University
[9]
25 Remenyi C, Kaupp M. Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands. J Am Chem Soc, 2005, 127: 11399-11413??
[10]
2 Solomon E I, Brunold T C, Davis M I, et al. Geometric and electronic structure/function correlations in non-heme iron enzymes. Chem Rev, 2000, 100: 235-349
[11]
3 Nam W. High-valent iron(IV)-oxo complexes of heme and non-heme ligands in oxygenation reactions. Acc Chem Res, 2007, 40: 522-531
[12]
4 Solomon E I. Geometric and electronic structure contributions to function in bioinorganic chemistry: Active sites in non-heme iron enzymes. Inorg Chem, 2001, 40: 3656-3669??
[13]
5 Pau M Y M, Davis M I, Orville A M, et al. Spectroscopic and electronic structure study of the enzyme-substrate complex of intradiol dioxygenases: Substrate activation by a high-spin ferric non-heme iron site. J Am Chem Soc, 2007, 129: 1944-1958??
[14]
6 Lipscomb J D, Orville A M. Degradation of Environmental Pollutants by Microorganisms and Their Metalloenzymes. New York: Marcel Dekker, Inc., 1992. 243-298
[15]
7 Fiedler A, Schroder D, Shaik S, et al. Electronic structures and gas phase reactivities of cationic late-transition-metal oxides. J Am Chem Soc, 1994, 116: 10734-10741??
[16]
11 Neese F. ORCA—An ab initio, density functional and semiempirical program package. Version 2.8-20. Mülheim an der Ruhr: Max-Planck Institute for Bioinorganic Chemistry, 2010
[17]
14 Flükiger P, Lüthi H P, Portmann S, et al. Molekel 4.0. Manno: Swiss Center for Scientific Computing, 2000
[18]
15 Sinnecker S, Neese F. Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicalsA density functional and ab initio study. J Phys Chem A, 2006, 110: 12267-12275
[19]
16 Neese F, Edward I, Solomon E I. Calculation of zero-field splittings, g-values, and the relativistic nephelauxetic effect in transition metal complexes. Application to high-spin ferric complexes. Inorg Chem, 1998, 37: 6568-6582??
[20]
17 Skulan A J, Hanson M A, Hsu H F, et al. EPR spectroscopy of [Fe2O2(5-Et3-TPA)3+: Electronic origin of the unique spin-hamiltonian parameters of the Fe2III,IVO2 diamond core. Inorg Chem, 2003, 42: 6489-6496
[21]
18 Neese F. Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory. J Chem Phys, 2007, 127: 164112-164119??
[22]
19 Hess B A, Marian C M, Wahlgren U, et al. A mean-field spin-orbit method applicable to correlated wavefunctions. Chem Phys Lett, 1996, 251: 365-371??
[23]
20 Danovich D, Marian C M, Neuheuser T, et al. Spin-orbit coupling patterns induced by twist and pyramidalization modes in C2H4: A quantitative study and a qualitative analysis. J Phys Chem A, 1998, 102: 5923-5936
[24]
21 Koseki S, Fedorov D G, Schmidt M W, et al. Spin-orbit splittings in the third-row transition elements: Comparison of effective nuclear charge and full Breit-Pauli calculations. J Phys Chem A, 2001, 105: 8262-8268??
[25]
24 Kaupp M, Asher J, Arbuznikov A, et al. Understanding the unusual g-values and the spin density distribution of hydrogen atoms trapped in silasesquioxanesy. Phys Chem Chem Phys, 2002, 4: 5458-5466
[26]
26 Lü L L, Wang Y C, Liu H W, et al. Theoretical study of spin-orbit coupling and kinetics in spin-forbidden reaction between Ta(NH2)3 and N2O. Theor Chem Acc, 2010, 127: 507-517??