<%@LANGUAGE="JAVASCRIPT" CODEPAGE="65001"%> 無題ドキュメント

都築誠二

ナノシステム研究部門ソフトマターモデリンググループ
上級主任研究員

連絡先

〒305-8568 つくば市梅園1-1-1 産業技術総合研究所つくば中央第2
029-861-9288
s.tsuzuki A aist_go_jp (replace A with @ and _ with .)

研究歴

1985.4-1990.3 ab initio 分子軌道法を用いた力場パラメータの決定
1990.4- 高精度 ab initio 分子軌道法による分子間相互作用の精密解析
 π/π、CH/π相互作用などの弱い分子間相互作用
 カチオン/π相互作用等イオンの相互作用
 含フッ素化合物の相互作用
 ハロゲン結合
2002.4- イオン構造とイオン液体の液体物性の相関
 ab initio 分子軌道法によるイオン間相互作用の解析
 古典分子動力学計算による液体構造、イオンの運動の解析
 第一原理分子動力学計算による液体構造の解析
2005.4- 有機結晶の分子間相互作用
 結晶中の分子間相互作用の解析
 DFT 法、ab initio 分子軌道法を用いた格子エネルギーの予測

職歴

1985.3       東京大学理学系研究科化学専門課程修士課程修了
1985.4〜1993.12 通商産業省化学技術研究所研究員
1993.4       理学博士(東京大学)
1994.1〜2001.3  通商産業省物質工学工業技術研究所主任研究員
1996.3〜1997.2  科学技術庁長期在外研究員(ケンブリッジ大学化学科)
2001.4〜      産業技術総合研究所主任研究員
2004.12〜2006.11 北海道大学創成科学研究機構研究員(併任)
2007.4〜2008.3  京都大学化学研究所非常勤講師
2012.1〜2012.3  筑波大学大学院数理物質科学研究科非常勤講師
2012.4〜2013.3  法政大学大学院工学研究科物質化学専攻客員教授
2013.4〜      日本大学工学部客員教授

主な研究テーマ

ab initio 分子軌道法を用いた分子間相互作用の研究
イオン液体の液体物性とイオン構造の相関の研究
有機結晶の分子間相互作用の研究

研究内容

ab initio 分子軌道法を用いた分子間相互作用の研究と、古典および第一原理分子動力学計算によるイオン液体の液体構造、輸送物性の研究を行っています。分子間相互作用と分子集合体の物性の相関を解明し、高機能の電解質などを創り出すことを目指しています。  

分子が近づくと分子間相互作用(非結合相互作用)と呼ばれる弱い相互作用が働きます。分子間相互作用は液体や有機結晶の構造や物性に大きな影響を与えます。また、生体分子の高次構造や分子認識でも重要な役割をはたしています。分子間相互作用の詳細を実験的な手法だけで明らかにすることは難しく、私たちは高精度の ab initio 分子軌道法を用いて、π/π、CH/π相互作用などの弱い相互作用やハロゲン結合、イオン間の相互作用の解析を行っています。相互作用の強さ、方向性、引力の内訳(静電力、分散力、軌道間の相互作用の寄与など)を明らかにすることは分子間相互作用の性質や役割の理解にとって重要です。  

イオン液体はイオンだけからなる、融点の低い液体ですが、難揮発性、難燃性、イオン伝導性などの特徴を持つため、リチウムイオン電池などの電解質への利用が期待されています。イオン液体はカチオンとアニオンの組み合わせでイオン伝導性などの輸送物性が変化するので、電解質としてイオン液体を利用する際には適切なイオンを組み合わせることが重要です。そこで、ab initio 分子軌道法によるイオン間相互作用の解析やイオン液体の分子動力学シミュレーションを行い、イオンの輸送物性を支配する要因の解明を行っています。

最近の研究

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所属学会

日本化学会、分子科学会、イオン液体研究会、日本コンピュータ化学会、分子シミュレーション研究会、アメリカ化学会

代表的論文

π/π相互作用

1. High-level ab initio computations of structures and interaction energies of naphthalene dimers: Origin of attraction and its directionality, S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, J. Chem. Phys., 2004, 120, 647-659.
2. Origin of attraction and directionality of the π/π interaction: Model chemistry calculations of benzene dimer interaction, S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami and K. Tanabe, J. Am. Chem. Soc., 2002, 124, 104-112.
3. Model chemistry calculations of thiophene dimer interactions: Origin of π-stacking, S. Tsuzuki, K. Honda and R. Azumi, J. Am. Chem. Soc., 2002, 124, 12200-12209.
4. Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations, S. Tsuzuki, T. Uchimaru, K. Matsumura, M. Mikami and K. Tanabe, Chem. Phys. Lett., 2000, 319, 547-554.

CH/π相互作用

5. Experimental and theoretical determination of the accurate CH/pi interaction energies in benzene-alkane clusters: correlation between interaction energy and polarizability, A. Fujii, H. Hayashi, J. W. Park, T. kazama, N. Mikami, S. Tsuzuki, Phys. Chem. Chem. Phys., 2011, 13, 14131-14141.
6. Nature and physical origin of CH/pi interaction: significant difference from conventional hydrogen bonds, S. Tsuzuki, A. Fujii, Phys. Chem. Chem. Phys., 2008, 10, 2584-2594.
7. Magnitude of the CH/π interaction in the gas phase: Experimental and theoretical determination of the accurate interaction energy in benzene-methane, K. Shibasaki, A. Fujii, N. Mikami and S. Tsuzuki, J. Phys. Chem. A, 2006, 110, 4397-4404.
8. The interaction of benzene with chloro- and fluoro-methanes: Magnitude and origin of substituent effects on CH/π interaction, S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami and K. Tanabe, J. Phys. Chem. A, 2002, 106, 4423-4428.
9. The magnitude of the CH/π interaction between benzene and some model hydrocarbons, S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami and K. Tanabe, J. Am. Chem. Soc., 2000, 122, 3746-3753.
10. The origin of the attraction and directionality of the NH/π interaction: Comparison with OH/π and CH/π interactions, S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami and K. Tanabe, J. Am. Chem. Soc., 2000, 122, 11450-11458.
11. High level ab initio calculations of interaction energis of C2H4-CH4 and C2H6-CH4 dimers: A model study of CH/π interaction, S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami and K. Tanabe, J. Phys. Chem. A, 1999, 103, 8265-8271.

カチオン/π相互作用

12. Origin of attraction, magnitude, and directionality of interactions in benzene complexes with pyridinium cations, S. Tsuzuki, M. Mikami, S. Yamada, J. Am. Chem. Soc., 2007, 129, 8656-8662.
13. Cation-pi interactions of a thiocarbonyl group and a carbonyl group with a pyridiniurn nucleus, S. Yamada, T. Misono, S. Tsuzuki, J. Am. Chem. Soc., 2004, 126, 9862-9872.
14. Is the cation/pi interaction in alkaline-earth-metal dication/benzene complexes a covalent interaction? S. Tsuzuki, T. Uchimaru, M. Mikami, J. Phys. Chem. A, 2003, 107, 10414-10418.
15. The origin of the cation/π interaction: The significant importance of the induction in Li+ and Na+ complexes, S. Tsuzuki, M. Yoshida, T. Uchimaru and M. Mikami, J. Phys. Chem. A, 2001, 105, 769-773.

ハロゲン結合

16. CCSD(T) Level Interaction Energy for Halogen Bond between Pyridine and Substituted Iodobenzenes: Origin and Additivity of Substituent Effects, S. Tsuzuki, T. Uchimaru, A. Wakisaka, T. Ono, T. Sonoda, Phys. Chem. Chem. Phys., 2013, 15, 6088-6096.
17. Halogen bond effect on bundling of hydrogen bonded 2-fold helical columns, T. Sasaki, I. Hisaki, S. Tsuzuki, N. Tohnai, M. Miyata. CrystEngComm, 2012, 14, 5749-5752.
18. Magnitude and Origin of Attraction and Directionality of Halogen Bonds of C6F5X and C6H5X (X = I, Br, Cl and F) with Pyridine, S. Tsuzuki, A. Wakisaka, T. Ono and T. Sonoda, Chem. Eur. J., 2012, 18, 951-960.

フッ素の相互作用

19. Intermolecular interaction between hexafluorobenzene and benzene: Ab initio calculations including CCSD(T) level electron correlation correction, S. Tsuzuki, T. Uchimaru, M. Mikami, J. Phys. Chem. A, 2006, 110, 2027-2033.
20. Magnitude and orientation dependence of intermolecular interaction of perfluoropropane dimer studied by high-level ab initio calculations: Comparison with propane dimer, S. Tsuzuki, T. Uchimaru, M. Mikami, S. Urata, J. Chem. Phys., 2004, 121, 9917-9924.
21. Ab initio calculations of intermolecular interaction of CHF3 dimer: Origin of attraction and magnitude of CH/F interaction, S. Tsuzuki, T. Uchimaru, M. Mikami and S. Urata, J. Phys. Chem. A, 2003, 107, 7962-7968. 22. Magnitude and orientation dependence of intermolecular interaction between perfluoroalkanes: High level ab initio calculations of CF4 and C2F6 dimers, S. Tsuzuki, T. Uchimaru, M. Mikami and S. Urata, J. Chem. Phys., 2002, 116, 3309-3315.

炭化水素

23. Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model, S. Tsuzuki and H. P. Luthi, J. Chem. Phys., 2001, 114, 3949-3957.
24. Intermolecular interaction potential of methane and ethylene dimers calculated with the Moller-Plesset, coupled cluster and density functional method, S. Tsuzuki, T. Uchimaru and K. Tanabe, Chem. Phys. Lett., 1998, 287, 202-208.
25. New medium size basis sets to evaluate the dispersion interaction of hydrocarbon molecules, S. Tsuzuki, T. Uchimaru, M. Mikami and K. Tanabe, J. Phys. Chem. A, 1998, 102, 2091-2094.
26. Basis set effects on the intermolecular interaction of hydrocarbon molecules obtained by an ab initio molecular orbital method: Evaluation of dispersion energy, S. Tsuzuki, T. Uchimaru and K. Tanabe, J. Mol. Struct. (Theochem), 1994, 307, 107-118.
27. Investigation of intramolecular interactions in n-alkanes. Cooperative energy increments associated with GG and GTG' sequences, S. Tsuzuki, L. Schafer, H. Goto, E. D. Jemmis, H. Hosoya, K. Siam, K. Tanabe and E. Osawa, J. Am. Chem. Soc., 1991, 113, 4665-4671.
28. Basis set effects on the intermolecular interaction energies of methane dimers obtained by the Moller-Plesset perturbation theory calculations, S. Tsuzuki and K. Tanabe, J. Phys. Chem., 1991, 95, 2272-2278.

糖の相互作用

29. Magnitude and nature of carbohydrate-aromatic interactions in fucose-phenol and fucose-indole complexes: CCSD(T) level interaction energy calculations, S. Tsuzuki, T. Uchimaru, M. Mikami, J. Phys. Chem. A, 2011, 115, 11256-11262.
30. Magnitude and nature of carbohydrate-aromatic interactions: Ab initio calculations of fucose-benzene complex, S. Tsuzuki, T. Uchimaru, M. Mikami, J. Phys. Chem. B, 2009, 113, 5617-5621.

分子認識、協同効果

31. Encapsulation-Induced Remarkable Stability of Hydrogen-Bonded Heterocapsule, K. Ichihara, H. Kawai, Y. Togari, E. Kikuta, H. Kitagawa, S. Tsuzuki, K. Yoza, M. Yamanaka, K. Kobayashi, Chem. Eur. J., 2013, 19, 3685-3692.
32. Mechanism of orientational isomerism of unsymmetrical guests in heterodimeric capsule: Analysis by ab initio molecular orbital calculations, S. Tsuzuki, T. Uchimaru, M. Mikami, H. Kitagawa, K. Kobayashi, J. Phys. Chem. B, 2010, 114, 5335-5341.
33. Cooperative enhancement of water binding to crownophane by multiple hydrogen bonds: Analysis by high level ab initio calculations, S. Tsuzuki, H. Houjou, Y. Nagawa, M. Goto and K. Hiratani, J. Am. Chem. Soc., 2001, 123, 4255-4258.

結晶中の分子間相互作用

34. Origin of Attraction in Chalgogen-Nitrogen Interaction of 1,2,5-Chalcogenadiazole Dimers, S. Tsuzuki, N. Sato, J. Phys. Chem. B, 2013, 117, 6849-6855.
35. Linkage Control between Molecular and Supramolecular Chirality in 21-Helical Hydrogen-bonding Networks by Using Achiral Components, T. Sasaki, I. Hisaki, T. Miyano, N. Tohnai, K. Morimoto, H. Sato, S. Tsuzuki, M. Miyata, Nature Commun., 2013, 4, 1787.
36. Interactions between dehydrobenzo[12]annulene (DBA) and gas molecules: do the preorganized acetylenes work cooperatively? I. Hisaki, D. Yasumiya, H. Shigemitsu, S. Tsuzuki, N. Tohnai, M. Miyata, Phys. Chem. Chem. Phys, 2012, 14, 13918-13921. 37. First principle lattice energy calculation of urea and hexamine crystals with MP2 level dispersion energy correction, S. Tsuzuki, H. Orita, K. Honda, M. Mikami, J. Phys. Chem. B, 2010, 114, 6799-6805.
38. First principle lattice energy calculations for enatiopure and racemic crystals of α-(trifluoromethyl)lactic acid: Is self-disproportionation of enantiomers controlled by thermodynamic stability of crystals? S. Tsuzuki, H. Orita, H. Ueki, V. A. Soloshonok, J. Fluorine Chem., 2010, 131, 461-466.

イオン間の相互作用(イオン液体)

39. Cation and anion dependence of stable geometries and stabilization energies of alkali metal cation complexes with FSA-, FTA- and TFSA- anions: Relationship with physicochemical properties of molten salts, S. Tsuzuki, K. Kubota, H. Matsumoto, J. Phys. Chem. B in press.
40. Interactions in ion pairs of protic ionic liquids: Comparison with aprotic ionic liquids, S. Tsuzuki, W. Shinoda, M. S. Miran, H. Kinoshita, T. Yasuda, M. Watanabe, Journal of Chemical Physics in press.
41. Intermolecular Interactions in Li+-glymes and Li+-glymes-TFSA- complexes: Relationship with Physicochemical Properties of [Li(glymes)][TFSA] Ionic Liquids, S. Tsuzuki, W. Shinoda, S. Seki, Y. Umebayashi, K. Yoshida, K. Dokko, M. Watanabe, ChemPhysChem, 2013, 14, 1993-2001.
42. Oxidative-stability enhancement and charge transport mechanism in glyme-lithium salt equimolar complexes, K. Yoshida, M. Nakamura, Y. Kazue, N. Tachikawa, S. Tsuzuki, S. Seki, K. Dokko, M. Watanabe, J. Am. Chem. Soc., 2011, 133, 13121-13129.
43. Origin of low-viscosity of [emim][(FSO2)2N] ionic liquid and its lithium salt mixture: Experimental and theoretical study of self-diffusion coefficients, conductivities and intermolecular interactions, S. Tsuzuki, K. Hayamizu, S. Seki, J. Phys. Chem. B, 2010, 114, 16329-16336.
44. Quaternary ammonium room-temperature ionic liquid including an oxygen atom in side chain/lithium salt binary electrolytes: Ab initio molecular orbital calculations of interactions between ions, S. Tsuzuki, K. Hayamizu, S. Seki, Y. Ohno, Y. Kobayashi, H. Miyashiro, J. Phys. Chem. B, 2008, 112, 9914-9920.
45. Conformational analysis of 1-butyl-3-methylimidazolium by CCSD(T) level ab initio calculations: Effects of neighboring anions, S. Tsuzuki, A. A. Arai, K. Nishikawa, J. Phys. Chem. B, 2008, 112, 7739-7747.
46. Theoretical analysis of the hydrogen bond of imidazolium C2-H with anions, S. Tsuzuki, H. Tokuda, M. Mikami, Phys. Chem. Chem. Phys., 2007, 9, 4780-4784.
47. Magnitude and directionality of interaction in ion pairs of ionic liquids: Relationship with ionic conductivity, S. Tsuzuki, H. Tokuda, K. Hayamizu, M. Watanabe, J. Phys. Chem. B, 2005, 109, 16474-16481.

イオン液体の MD シミュレーション、液体物性

48. Factors controlling the diffusion of ions in ionic liquids, S. Tsuzuki, ChemPhysChem, 2012, 13, 1664-1670. 49. Effects of conformational flexibility of alkyl chain of cations on diffusion of ions in ionic liquids, S. Tsuzuki, H. Matsumoto, W. Shinoda, and M. Mikami, Phys. Chem. Chem. Phys., 2011, 13, 5987-5993.
50. Interactions of perfluoroalkyltrifluoroborate anions with Li ion and imidazolium cation: Effects of perfluoroalkyl chain on motion of ions in ionic liquids, S. Tsuzuki, T. Umecky, H. Matsumoto, W. Shinoda, M. Mikami, J. Phys. Chem. B, 2010, 114, 11390–11396.
51. Molecular dynamics simulations of ionic liquids: Cation and anion dependence of self-diffusion coefficients of ions, S. Tsuzuki, W. Shinoda, H. Saito, M. Mikami, H. Tokuda, M. Watanabe, J. Phys. Chem. B, 2009, 113, 10641-10649.