東京都立大学　大学院理学研究科　化学専攻

理論・計算化学研究室（中谷研究室）

Theoretical and Computational Chemistry Laboratory

2017年以降＠東京都立大学

  1. "How does multi-reference computation change the catalysis chemistry? DFT and CASPT2 studies of the Cu-catalyzed coupling reactions between aryl iodides and β-diketones"

    Nan He, Naoki Nakatani,* and Masahiko Hada

    Phys. Chem. Chem. Phys., in press (2023).

    DOI: 10.1039/D3CP03418F

  2. "Stacking of a Cofacially Stacked Iron Phthalocyanine Dimer on Graphite Achieved High Catalytic CH4 Oxidation Activity Comparable to That of pMMO"

    Yasuyuki Yamada,* Kentaro Morita, Takuya Sugiura, Yuka Toyoda, Nozomi Mihara, Masanari Nagasaka, Hikaru Takaya, Kiyohisa Tanaka, Takanori Koitaya, Naoki Nakatani, Hiroko Ariga-Miwa, Satoru Takakusagi, Yutaka Hitomi, Toshiji Kudo, Yuta Tsuji, Kazunari Yoshizawa, and Kentaro Tanaka*

    JACS Au, 3, 823-833 (2023).

    DOI: 10.1021/jacsau.2c00618

  3. "Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths."

    Bruno Senjean,* Saad Yalouz, Naoki Nakatani, and Emmanuel Fromager

    Phys. Rev. A, 106, 032203 (2022).

    DOI: 10.1103/PhysRevA.106.032203

  4. "Mechanistic insights into the selectivity of norcarane oxidation by oxo-manganese(V) porphyrin complexes."

    Zhifeng Ma,* Naoki Nakatani, and Masahiko Hada

    ChemPhysChem, 23, e202100810 (2022).

    DOI: 10.1002/cphc.202100810

  5. "Is there any linkage between interstellar aldehyde and alcohol?"

    Suman K. Mondal, Prasanta Gorai, Milan Sil, Rana Ghosh, Emmanuel E. Etim, Sandip K. Chakrabarti, Takashi Shimonishi, Naoki Nakatani, Kenji Furuya, Jonathan C. Tan, and Ankan Das*

    ChemPhysChem, 23, e202100810 (2022).

    DOI: 10.3847/1538-4357/ac1f31

  6. "Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory study."

    Zhifeng Ma, Naoki Nakatani, and Masahiko Hada*

    J. Comput. Chem., 42, 1920-1928 (2021).

    DOI: 10.1002/jcc.26715

  7. "Transmission electron microscopy study of the morphology of ices composed of H2O, CO2, and CO on refractory grains."

    Akira Kouchi, Masashi Tsuge,* Tetsuya Hama, Yasuhiro Oba, Satoshi Okuzumi, Sin-iti Sirono, Munetake Momose, Naoki Nakatani, Kenji Furuya, Takashi Shimonishi, Tomoya Yamazaki, Hiroshi Hidaka, Yuki Kimura, Ken-ichiro Murata, Kazuyuki Fujita, Shunichi Nakatsubo, Shogo Tachibana, and Naoki Watanabe

    Astrophys. J., 918, 45 (2021).

    DOI: 10.3847/1538-4357/ac0ae6

  8. "Chemical complexity of phosphorous-bearing species in various regions of the interstellar medium."

    Milan Sil, Satyam Srivastav, Bratati Bhat, Suman K. Mondal, Prasanta Gorai, Rana Ghosh, Takashi Shimonishi, Sandip K. Chakrabarti, Bhalamurugan Sivaraman, Amit Pathak, Naoki Nakatani, Kenji Furuya, and Ankan Das*

    Astron. J., 162, 044307 (2021).

    DOI: 10.3847/1538-3881/ac09f9

  9. "Thermal stability of crown-motif [Au9(PPh3)8]3+ and [MAu8(PPh3)8]2+ (M = Pd, Pt) clusters: Effects of gas composition, single-atom doping, and counter anions."

    Tomoki Matsuyama, Soichi Kikkawa, Yu Fujiki, Mio Tsukada, Hikaru Takaya, Nobuhiro Yasuda, Kiyofumi Nitta, Naoki Nakatani, Yuichi Negishi, and Seiji Yamazoe*

    J. Chem. Phys., 155, 044307 (2021).

    DOI: 10.1063/5.0059690

  10. "Formation of chiral CO polyhedral crystals on icy interstellar grains."

    Akira Kouchi,* Masashi Tsuge, Tetsuya Hama, Hiromasa Niinomi, Naoki Nakatani, Takashi Shimonishi, Yasuhiro Oba, Yuki Kimura, Sin-iti Sirono, Satoshi Okuzumi, Munetake Momose, Kenji Furuya, and Naoki Watanabe

    Mon. Notices Royal Astron. Soc., 505, 1530-1542 (2021).

    DOI: 10.1093/mnras/stab1173

  11. "Base catalysis of sodium salts of [Ta6-xNbxO19]8- mixed-oxide clusters."

    Soichi Kikkawa, Mio Tsukada, Kanako Shibata, Yu Fujiki, Kazuki Shibusawa, Jun Hirayama, Naoki Nakatani, Takafumi Yamamoto, and Seiji Yamazoe*

    Symmetry, 13, 1267 (2021).

    DOI: 10.3390/sym13071267

  12. "Theoretical studies of reaction mechanisms for half-titanocene-catalyzed styrene polymerization, ethylene polymerization, and styrene-ethylene copolymerization: Roles of the neutral Ti(III) and the cationic Ti(IV) species."

    Jun Yi, Naoki Nakatani,* Norio Tomotsu, Kotohiro Nomura, and Masahiko Hada

    Organometallics, 40, 643-653 (2021).

    DOI: 10.1021/acs.organomet.0c00715

  13. "Effect of ligand on the electronic state of gold in ligand-protected gold clusters elucidated by X-ray absorption spectroscopy."

    Tomoki Matsuyama, Jun Hirayama, Yu Fujiki, Soichi Kikkawa, Wataru Kurashige, Hiroyuki Asakura, Naomi Kawamura, Yuichi Negishi, Naoki Nakatani, Keisuke Hatada, Fukiko Ota, and Seiji Yamazoe*

    J. Phys. Chem. C, 125, 3143-3149 (2021).

    DOI: 10.1021/acs.jpcc.0c09369

  14. "Extending nudged elastic band method to reaction pathways involving multiple spin states."

    Liming Zhao, K-jiro Watanabe, Naoki Nakatani, Akira Nakayama, Xin Xu, and Jun-ya Hasegawa*

    J. Chem. Phys., 153, 134114 (2020).

    DOI: 10.1063/5.0021923

  15. "Synthesis and structural analysis of four coordinate (arylimido)niobium(V) dimethyl complexes containing phenoxide ligand: MAO-free ethylene polymerization by the cationic Nb(V)-methyl complex."

    Koji Koide, Jun Yi, Masaharu Kuboki, Seiji Yamazoe, Naoki Nakatani,* and Kotohiro Nomura*

    Organometallics, 39, 3742-3758 (2020).

    DOI: 10.1021/acs.organomet.0c00567

  16. "Solution XANES and EXAFS analysis of active species of titanium, vanadium complex catalysts in ethylene polymerisation/dimerisation and syndiospecific styrene polymerization."

    Jun Yi, Naoki Nakatani,* and Kotohiro Nomura*

    Dalton Trans., 49, 8008-8028 (2020).

    DOI: 10.1039/d0dt01139h

  17. "Systematic study on the absorption features of interstellar ices in the presence of impurities."

    Prasanta Gorai,* Milan Sil,* Ankan Das,* Bhalamurugan Sivaraman, Sandip K. Chakrabarti, Sergio Ioppolo,* Cristina Puzzarini,* Zuzana Kanuchova, Anita Dawes, Marco Mendolicchio, Giordano Mancini, Vicenzo Barone,* Naoki Nakatani, Takashi Shimonishi, and Nigel Mason

    ACS Earth Space Chem., 4, 920-946 (2020).

    DOI: 10.1021/acsearthspacechem.0c00098

  18. "DFT insight into axial ligand effects on electronic structure and mechanistic reactivity of oxoiron(IV) porphyrin."

    Zhifeng Ma, Naoki Nakatani, Hiroshi Fujii, and Masahiko Hada*

    Phys. Chem. Chem. Phys., 22, 12173-12179 (2020).

    DOI: 10.1039/d0cp01867h

  19. "Experimental and theoretical investigation of the role of bismuth in promoting the selective oxidation of glycerol over supported Pt-Bi catalyst under mild conditions."

    Shixiang Feng, Jun Yi, Hiroki Miura, Naoki Nakatani, Masahiko Hada, and Tetsuya Shishido*

    ACS Catal., 10, 6071-6083 (2020).

    DOI: 10.1021/acscatal.0c00974

  20. "Effect of external electric fields on the oxidation reaction of olefins by Fe(IV)OCl-porphyrin complexes."

    Zhifeng Ma, Naoki Nakatani, Hiroshi Fujii, and Masahiko Hada*

    Bull. Chem. Soc. Jpn., 93, 187-193 (2020).

    DOI: 10.1246/bcsj.20190293

  21. "Time-dependent DFT study of the K-edge spectra of vanadium and titanium complexes: effects of chloride ligands on pre-edge features."

    Jun Yi, Naoki Nakatani,* Kotohiro Nomura, and Masahiko Hada

    Phys. Chem. Chem. Phys., 22, 674-682 (2020).

    DOI: 10.1039/c9cp05891e

  22. "Solution XAS analysis for exploring active species in syndiospecific styrene polymerization and 1-hexene polymerization using half-titanocene-MAO catalysts: Significant changes in the oxidation state in the presence of styrene."

    Kotohiro Nomura,* Itsuki Izawa, Jun Yi, Naoki Nakatani,* Hirotaka Aoki, Hitoshi Harakawa, Toshiaki Ina, Takato Mitsudome, Norio Tomotsu,* and Seiji Yamazoe*

    Organometallics, 38, 4497-4507 (2019).

    DOI: 10.1021/acs.organomet.9b00638

  23. "How to understand very weak Cr-Cr double bonds and negative spin populations in trinuclear Cr complexes: theoretical insight."

    Masayuki Nakagaki, Naoki Nakatani, and Shigeyoshi Sakaki*

    Phys. Chem. Chem. Phys., 21, 22976-22989 (2019).

    DOI: 10.1039/c9cp03645h

  24. "Substitution effects on olefin epoxidation catalyzed by oxoiron(IV) porphyrin π-cation radical complexes: A dft study."

    Zhifeng Ma, Kasumi Ukaji, Naoki Nakatani, Hiroshi Fujii, and Masahiko Hada*

    J. Comput. Chem., 40, 1780-1788 (2019).

    DOI: 10.1002/jcc.25831

  25. "Theoretical study on the rhodium-catalyzed hydrosilylation of C=C and C=O double bonds with tertiary silane."

    Liming Zhao, Naoki Nakatani, Yusuke Sunada, Hideo Nagashima, and Jun-ya Hasegawa*

    J. Org. Chem., 84, 8552-8561 (2019).

    DOI: 10.1021/acs.joc.9b00959

  26. "DFT mechanistic study on the complete oxidation of ethylene by the silica-supported Pt catalyst: C=C activation via the ethylene dioxide intermediate."

    Ray Miyazaki, Naoki Nakatani, Sergey V. Levchenko, Takuro Yokoya, Kiyotaka Nakajima, Kenji Hara, Atsushi Fukuoka, and Jun-ya Hasegawa*

    J. Phys. Chem. C, 123, 12706-12715 (2019).

    DOI: 10.1021/acs.jpcc.9b00158

  27. "Iron-catalyzed cross coupling of aryl chlorides with alkyl grignard reagents: Synthetic ccope and Fe-II/Fe-IV mechanism supported by X-ray absorption spectroscopy and density functional theory calculations."

    Ryosuke Agata, Hikaru Takaya, Hiroshi Matsuda, Naoki Nakatani, Katsuhiko Takeuchi, Takahiro Iwamoto, Takuji Hatakeyama, and Masaharu Nakamura*

    Bull. Chem. Soc. Jpn., 92, 381-390 (2019).

    DOI: 10.1246/bcsj.20180333

  28. "Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO+."

    Naoki Nakatani and Masahiko Hada*

    J. Comput. Chem., 40, 414-420 (2019).

    DOI: 10.1002/jcc.25640

  29. "Multiple impurities and combined local density approximations in site-occupation embedding theory."

    Bruno Senjean,* Naoki Nakatani, Masahisa Tsuchiizu, and Emmanuel Fromager

    Theor. Chem. Acc., 137, 169 (2018).

    DOI: 10.1007/s00214-018-2368-z

  30. "Site-occupation embedding theory using Bethe ansatz local density approximations."

    Bruno Senjean,* Naoki Nakatani, Masahisa Tsuchiizu, and Emmanuel Fromager

    Phys. Rev. B, 97, 235105 (2018).

    DOI: 10.1103/PhysRevB.97.235105

  31. "Adsorption energies of carbon, nitrogen, and oxygen atoms on the low-temperature amorphous water ice: A systematic estimation from quantum chemistry calculations."

    Takashi Shimonishi,* Naoki Nakatani,* Kenji Furuya, and Tetsuya Hama

    Astrophys. J., 855, 27 (2018).

    DOI: 10.3847/1538-4357/aaaa6a

  32. "Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations."

    Naoki Nakatani* and Sheng Guo

    J. Chem. Phys., 146, 094102 (2017).

    DOI: 10.1063/1.4976644