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1965, 9, 401. Deeth, R. ; Foulis, D. L. Phys. Chem. Chem. Phys. 2002, 4, 4292–4297. ; Hambley, T. ; Hitchman, M. ; Stratemeier, H. Inorg. Chem. 1995, 34, 3903–3911. Deeth, R. ; Gerloch, M. Inorg. Chem. 1984, 23, 3846–3853. Deeth, R. ; Anastasi, A. ; Wilcockson, M. J. J. Am. Chem. Soc. 2010, 132, 6876–6877. ); Montreal: Montreal, 2007 Deeth, R. J. Faraday Discuss. 2003, 124, 379–391. Deeth, R. ; Hearnshaw, L. J. A. Dalton Trans. 2006, 1092–1100. Deeth, R. J. Inorg. Chem. 2007, 46, 4492–4503. Norrby, P.
CALCULATION OF MAGNETIC CIRCULAR DICHROISM SPECTRA WITH TIME-DEPENDENT DENSITY FUNCTIONAL THEORY MICHAEL SETH and TOM ZIEGLER Department of Chemistry, University of Calgary, 2500 University Dr NW, Calgary, AB T2N 1N4, Canada I. Introduction II. Theory A. MCD Spectroscopy B. Time-Dependent Density Functional Theory C. MCD with TDDFT III. Applications A. Small Molecules B. Porphyrins C. Metallonzymes IV. Concluding Remarks List of Symbols Acknowledgments References I. 41 47 47 58 61 74 74 87 93 100 101 101 104 Introduction In 1846 Michael Faraday reported the first observation of mag netic optical activity (1–2).
A quick inspection of Table II soon reveals that octahedral d1 and d2 complexes should be labile (negative CFAE for associative pathways) while d3 species should be inert. High-spin d6 and d7 species should be labile while high-spin d8 complexes should be relatively inert. 81 32 ROBERT J. DEETH Ia Id FIG. 31. Schematic of model transition states pathways. main group ionic species which are labile. These qualitative pre dictions are born out by experiment. LFMM is a completely general ligand field treatment plus no symmetry constraints are applied.