論文・講演


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主要な論文


  1. Hiyama, M.; Akiyama, H.; Yamada, K.; Koga, N. “Theoretical Study of Firefly Luciferin pKa values - Analysis of Absorption Spectra in Aqueous Solutions”, Photochem. Photobiol. 2013, 89, 571-578.

  2. Dahy, A. A.; Koga, N.; Nakazawa, H.; “Density Functional Theory Study of N-CN and O-CN bond cleavage by an Iron Silyl Complex”, Organometallics 2012, 31, 3995-4005.

  3. Yamada, K.; Koga, N. “Variationally Determined Electronic States for the Theoretical Analysis of Intramolecular Interaction. I. Resonance Energy and Rotational Barrier of the C-N Bond in Formamide and its Analogues”, Theor. Chem. Acc. 2012, 131, 1178 (17 pages).

  4. Dahy, A. A.; Suresh, C. H.; Koga, N. “Theoretical Study of the Formation of a Benzene Cobalt Complex from Cobaltacyclopentadiene and Acetylene”, Bull. Chem. Soc. Jpn. 2005, 78, 792-803.

  5. Suresh, C. H.; Koga, N. “Orbital Interactions in the Ruthenium Olefin Metathesis Catalysts”, Organometallics 2004, 23, 76-80.

  6. Suresh, C.H.; Koga, N. "Quantifying the Electronic Effect of Substituted Phosphine Ligands via Molecular Electrostatic Potential", Inorg. Chem. 2002, 41, 1573-1578

  7. Tokunaga, M.; Suzuki, T.; Koga, N.; Fukushima, T.; Horiuchi, A.; Wakatsuki, Y. "Ruthenium-Catalyzed Hydration of 1-Alkynes to Give Aldehydes: The Mechanism of anti-Markovnikov Regiochemistry", J. Am. Chem. Soc. 2001, 123, 11917-11924.

  8. Fukuoka, A.; Fukagawa, S.; Yasuda, T.; Hirano, M.; Koga, N.; Komiya, S. "Enhancement of CO Insertion into Pd-Carbon Bond on Pd-Co Heterodinuclear Complex", Organometallics 2001, 20, 2065-2075.

  9. Matsubara, T.; Koga, N.; Morokuma, K. "Density Functional Study on Activation of ortho CH Bond in Aromatic Ketone by Ru Complex. Role of Unusual Five-Coordinated d6 Metallacycle Intermediate with Agostic Interaction", J. Am. Chem. Soc. 1998, 120, 12692-12693.

  10. Makita, K.; Koketsu, J.; Ando, F.; Ninomiya, N.; Koga, N. "Theoretical Investigation of Stevens Rearrangement of P- and As-Ylides. Migration of H, CH3, CH=CH2, SiH3, and GeH3 Groups on P and As Atoms", J. Am. Chem. Soc. 1998, 120, 5764-5770.

  11. Wakatsuki, Y.; Koga, N.; Werner, H.; Morokuma, K. "An ab Initio MO Study on the Transformation of Acetylene to Vinylidene in the Coordination Sphere of Rhodium(I). The Intra- and Intermolecular Proton Transfer Mechanism", J. Am. Chem. Soc. 1997, 119, 360-366.

  12. Koga, N.; Morokuma, K. "SiH, SiSi, and CH Bond Activation by Coordinatively Unsaturated RhCl(PH3)2. Ab Initio MO Study", J. Am. Chem. Soc. 1993, 115, 6883-6892.

  13. Kawamura-Kuribayashi, H.; Koga, N.; Morokuma, K. "An Ab Initio MO and MM Study on Homogeneous Olefin Polymerization with Silylene-Bridged Zirconocene Catalyst and Its Regio- and Stereoselectivity", J. Am. Chem. Soc. 1992, 114, 8687-8694.

  14. Koga, N.; Morokuma, K. "Ab Initio MO Study of C60 Anion Radical: The Jahn-Teller Effect and Electronic Structure", Chem. Phys. Lett. 1992, 196, 191-196.

  15. Koga, N.; Morokuma, K. "Comparison of Biradical Formation between Enediyne and Enyne-Allene. Ab initio CASSCF and MRSDCI Study", J. Am. Chem. Soc. 1991, 113, 1907-1911.

  16. Koga, N.; Morokuma, K. "SiC Agostic Interaction with Ti: Origin of Alkenyl Group Distortion in Ti(C(SiH2CH3)=CH2)X2+. An ab Initio MO Study.", J. Am. Chem. Soc. 1988, 110, 108-112.

  17. Koga, N.; Daniel, C.; Han, J.; Fu, X. Y.; Morokuma, K. "Potential Energy Profile of a Full Catalytic Cycle of Olefin Hydrogenation by the Wilkinson Catalyst", J. Am. Chem. Soc. 1987, 109, 3455-3456.

  18. Koga, N.; Morokuma, K. "Mechanism of Carbonyl Insertion Reaction of Pd and Pt complexes. An Ab Initio MO Study", J. Am. Chem. Soc. 1986, 108, 6136-6144.

  19. Koga, N.; Obara, S.; Kitaura, K.; Morokuma, K. "Role of Agostic Interaction in s-Elimination of Pd and Ni Complexes. An Ab Initio MO Study" J. Am. Chem. Soc. 1985, 107, 7109-7116.

  20. Koga, N.; Morokuma, K. "Determination of the Lowest Energy Point on the Crossing Seam between Two Potential Surfaces using the Energy Gradient", Chem. Phys. Lett. 1985, 119, 371-374.

  21. Fujimoto, H.; Koga, N.; Hataue, I. "Orbital Transformations in Configuration Analysis. A Simplification in the Description of Charge Transfer", J. Phys. Chem. 1984, 88, 3539-3544.

  22. Fujimoto, H.; Koga, N.; Fukui, K. "A Coupled Fragment Molecular Orbital Method for Interacting Systems", J. Am. Chem. Soc. 1981, 103, 7452-7457.

  23. Fukui, K.; Koga, N.; Fujimoto, H. "Interaction Frontier Orbitals", J. Am. Chem. Soc. 1981, 103, 196-197.