Michinori Sumimoto

  • Citations Per Year
Learn More
This study describes the framework of the quantum mechanical (QM)/Monte Carlo (MC)/free-energy perturbation (FEP) method, a FEP method based on MC simulations using quantum chemical calculations. Because a series of structures generated by interpolating internal coordinates between transition state and reactant did not produce smooth free-energy profiles,(More)
Trans-metalation process in the palladium-catalyzed borylation of iodobenzene with diboron was theoretically investigated with the DFT method. Palladium(II) hydroxo phenyl complex, Pd(OH)(Ph)(PH(3))(2), and the fluoro analogue easily undergo the trans-metalation with diboron, B(2)(eg)(2) (eg = -OCH(2)CH(2)O-), to afford Pd(Ph)(Beg)(PH(3))(HO-Beg) and(More)
The Cp(2)Zr-catalyzed hydrosilylation of ethylene was theoretically investigated with DFT and MP2-MP4(SDQ) methods, to clarify the reaction mechanism and the characteristic features of this reaction. Although ethylene insertion into the Zr-SiH(3) bond of Cp(2)Zr(H)(SiH(3)) needs a very large activation barrier of 41.0 (42.3) kcal/mol, ethylene is easily(More)
The electrokinetic parameters of all the DNA bases were evaluated using a sputter-deposited nanocarbon film electrode. It is very difficult to evaluate the electrokinetic parameters of DNA bases with conventional electrodes, and particularly those of pyrimidine bases, owing to their high oxidation potentials. Nanocarbon film formed by employing an electron(More)
The effects of axial ligands on the ground-state geometries, electronic structures and the characteristic optical properties of iron phthalocyanine and its derivatives, FePc and FePcL(n) (L = pyridine (Py) and cyanide (CN(-)); n = 1, 2), were investigated using the density functional theory (DFT) method. The geometries of FePc with a triplet spin state and(More)
A concise two one-pot synthesis of WIN 64821, eurocristatine, 15,15'-bis-epi-eurocristatine, ditryptophenaline, ditryptoleucine A, WIN 64745, cristatumin C, asperdimin, naseseazine A, and naseseazine B is detailed, based on a unique bioinspired dimerization reaction of tryptophan derivatives in aqueous acidic solution and a one-pot procedure for the(More)
The electronic structures and absorption spectra for three different types (X, α and β) of model dimers of lithium phthalocyanine (LiPc) were investigated by the density functional theory (DFT) and compared with a LiPc monomer. We quantitatively investigated the excited states of the three LiPc dimers using time-dependent DFT calculations. The differences(More)
We report here the results from theoretical calculations of the potential energy curves, the geometry optimizations, and the electronic structures for three dimers of lithium phthalocyanine (LiPc) by using three types of functional systems: PBE1PBE, B3LYP, and M06. The results were discussed in comparison with those obtained for the dimers of magnesium(More)