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Masahiko Hada, Speaker at Catalysis Conference
Tokyo Metropolitan University, Japan
Title : 51V-NMR chemical shifts and analyses of vanadium complex catalysts: A Cooperation of QC calculation and MLR analysis


In recent studies, Nomura and his coworkers found a good relationship between the catalytic activity and the vanadium chemical shift (51V-NMR) for the (imido) vanadium complex in ethylene polymerization. They deduced that the high catalytic reactivity originates from stabilization of the active site by electron-donating substituents. The trend of observed 51V-NMR chemical shifts was well reproduced by the quantum-chemical calculations (LC-BLYP/cc-pVTZ). Calculated 51V NMR chemical shifts were analyzed by the multiple linear regression analysis (MLRA) method with a series of calculated molecular properties. We obtained a reasonable correlation (R2=0.95) between 51V-NMR chemical shifts and natural charge (Q), HOMO-LUMO energy gap (Δε), and Wiberg bond index of V?N bond (ω)


Masahiko Hada studied Quantum Chemistry (QC) in Kyoto University. Recently he has his interests centered around accurate QC calculations including the electron-correlation and the relativistic effects, and computational approaches for analyses of chemical reactions, spectroscopies and molecular properties. Recently his expertise is extended to 2c-relativistic quantum-chemical theories and its applications to NMR, electronic excited states and spectroscopies (UV, CD, MCD, CPL), and chemical reactions on metal and metal-oxide surfaces, and chemical reaction mechanisms of enzyme containing transition metals.