Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

Theoretical studies on reactions of transition-metal complexes.

numerous polyethylene or polypropylene compounds have been synthesized by metal-catalyzed coordination-insertion polymerization. On the other hand, organometallic catalysts * To whom correspondence should be addressed. E-mail: nozaki@chembio.t.utokyo.ac.jp. Akifumi Nakamura (left) was born in 1984 in Kanagawa, Japan. He received his B.S. degree in 2007 and M.S. degree in 2009 from the University of Tokyo under the guidance of Professor Kyoko Nozaki. During that time he joined Professor Keiji Morokuma’s group at Kyoto University as a visiting student. In 2009, he started his Ph.D. study at the University of Tokyo under the guidance of Professor Kyoko Nozaki. He is also a research fellow of the Japan Society for the Promotion of Science. His research interests include synthetic organic chemistry, organometallic chemistry, computational chemistry, and polymer chemistry.

Coordination−Insertion Copolymerization of Fundamental Polar Monomers

The homogeneous enantioselective hydrogenation of functionalized prochiral olefins is one of the most frequently studied and most efficient transition metal-catalyzed reactions. In the first reports using chiral Wilkinson type catalysts, low enantiomeric excesses (ee’s) were obtained using monodentate phosphines as ligands. All attempts to develop monodentate ligands which would afford high ee’s in this reaction met with limited success, the best result being reached with CAMP, already published in 1972, giving ee’s up to 90% in the hydrogenation of dehydroamino acids. Although new monodentate phosphorus ligands play a significant role in other transition metal-catalyzed reactions, highly enantioselective hydrogenations are exclusively based on bidentate phosphorus ligands. Starting with Kagan’s diop a large number of bidentate ligands with excellent selectivities was designed. Among the most successful are DIPAMP, which gives superior results compared to its monodentate analogue PAMP, the frequently used BINAP ligand, the ferrocenyl-based ligands and the DuPHOS, BPE, and FerroTANE ligands, the latter showing extremely high enantioselectivities and broad scope. To date, not only phosphines (phosphanes) are used but also bidentate aminophosphines, phosphites, phosphinites, phosphonites, and hybrid ligands such as phosphine-phosphite, aminophosphine-phosphinite, and phosphine-phosphonite,

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Highly Enantioselective Rhodium-Catalyzed Hydrogenation with Monodentate Ligands

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Frank U. Axe

Papers

Chemical origins of substituent effects in alkylpentacarbonylmanganese(I) group migration reactions

Molecular orbital study of methyl migration in methylpentacarbonylmanganese(I)

Theoretical studies of high-, intermediate-, and low-spin model heme complexes

Theoretical study on the electronic spectra of model compound ii complexes of peroxidases

Relationships between bonding and structures in tetranuclear heteroatomic Zintl anions containing 20 valence electrons