Research


 Organometallic reactions

Akyne trimerization catalyzed by transition metal complex and related reactions

A transition metal-catalyzed cyclization of alkynes is a valuable way for the synthesis of functionalized benzene derivatives, and it is known that various transition metal complexes catalyze such reactions. We have so far studied with density functional theory (DFT) calculations acetylene trimerization catalyzed by Co complex and similar, related reactions such as the formation of pyridine and the reaction of cyanate with metalacyclopentadiene.



Cleavage of X–CN bond in nitriles, RnX–CN, by iron and molybdenum silyl complexes

Cleavage of inert bonds could provide new species that are useful in organic synthesis. We have recently investigated the reaction mechanism for cleavage of X–CN bond with a transition metal complex having a silyl ligand using DFT calculations in collaboration with Prof. H. Nakazawa, Osaka City University.



 Theoretical study of excited states of firefly-bioluminescence-related molecules

Firefly luciferin is a substrate of bioluminescence reaction and converted into oxyluciferin which is the origin of this bioluminescence. To understand the mechanism of firefly bioluminescence, the spectroscopic properties of luciferin have been experimentally studied in aqueous solutions at different pH values. We theoretically estimate pKa values of luciferin and its conjugate acids and bases in ground and excited states to clarify the absorption and emission process of luciferin in such aqueous solutions.

 Quantum Chemistry Literature Data Base

Quantum Chemistry Literature Data Base (QCLDB) is a database of the papers published after 1978 which treat ab initio calculations of atomic and molecular electronic structures. QCLDB is prepared by a group of ab initio calculation specialists, and we are joining this project.