Ion Cluster Spectroscopy for Chemical Intermediates of Nucleophilic Addition and Substitution Reactions

• Project/Area Number: 21350016
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Hiroshima University
• Principal Investigator: INOKUCHI Yoshiya 広島大学, 大学院・理学研究科, 准教授 (30311187)
• Co-Investigator(Kenkyū-buntansha): EBATA Takayuki 広島大学, 大学院・理学研究科, 教授 (70142924)
• Project Period (FY): 2009 – 2012
• Project Status: Completed (Fiscal Year 2012)
• Budget Amount: ¥19,760,000 (Direct Cost: ¥15,200,000、Indirect Cost: ¥4,560,000); Fiscal Year 2012: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000); Fiscal Year 2011: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000); Fiscal Year 2010: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000); Fiscal Year 2009: ¥13,780,000 (Direct Cost: ¥10,600,000、Indirect Cost: ¥3,180,000)
• Keywords: クラスター / 求核置換反応 / クラウンエーテル / レーザー分光 / イオン / 質量分析 / 赤外分光 / エレクトロスプレー / イオントラップ / 求核反応 / 一酸化二窒素 / メタノール / 共有結合 / 水

Research Abstract

We produced chemical intermediates and/or reaction products of nucleophilic addition and substitution reactions of ions in vacuum. Absorption spectra of these molecular cluster ions in the UV~IR region were measured by mass-selected photodissociation spectroscopy in the gas phase. The structure of these species was determined by analyzing the spectra with the aid of quantum chemical calculations.

Research Products

• [Journal Article] Microhydration Effects on the Intermediates of the SN2 Reaction of Iodide Anion with Methyl Iodide (2013)
  • Author(s): K. DOI:, E. Togano, S. S. Xantheas, R. Nakanishi, T. Nagata, T. Ebata, and Y. Inokuchi
  • Journal Title: Angew. Chem. Int. Volume: 52 Issue: 16 Pages: 4380-4383
  • DOI: 10.1002/anie.201207697
  • Peer Reviewed
• [Journal Article] Study on Vibrational Relaxation Dynamics of Phenol-Water Complex by Picosecond Time-Resolved IR-UV Pump-Probe Spectroscopy in a Supersonic Molecular Beam (2013)
  • Author(s): Y. Miyazaki, Y. Inokuchi, T. Ebata, and M. Petkovic
  • Journal Title: Chem. Phys. Volume: (in press)
  • NAID: 120005649419
  • Peer Reviewed
• [Journal Article] Laser Spectroscopic Study of Cold Host-Guest Complexes of Crown Ethers in the Gas Phase (2013)
  • Author(s): Y. Inokuchi, R. Kusaka, T. Ebata, O. V. Boyarkin, and T. R. Rizzo
  • Journal Title: Chem Phys Chem. Volume: 14 Issue: 4 Pages: 649-660
  • DOI: 10.1002/cphc.201200746
  • NAID: 120005615677
  • Peer Reviewed
• [Journal Article] Laser Spectroscopic Study ofβ-Estradiol and Its Monohydrated Clusters in a Supersonic Jet (2012)
  • Author(s): F. Morishima, Y. Inokuchi, and T. Ebata
  • Journal Title: J. Phys. Chem. A Volume: 116 Issue: 31 Pages: 8201-8208
  • DOI: 10.1021/jp302209z
  • Peer Reviewed
• [Journal Article] Anionic Polymerization Mechanism of Acrylonitrile Trimer Anions: Key Branching Point between Cyclization and Chain Propagation (2012)
  • Author(s): K. Ohshimo, Y. Inokuchi, T. Ebata, and K. Ohno
  • Journal Title: J. Phys. Chem. A Volume: 116 Issue: 30 Pages: 7937-7942
  • DOI: 10.1021/jp305291r
  • NAID: 120005646500
  • Peer Reviewed
• [Journal Article] Laser Spectroscopic Study of Encapsulation Complexes in the Gas Phase -Molecular Level Understanding of the Encapsulation Mechanism of Host-Guest Complexes- (2012)
  • Author(s): T. Ebata and Y. Inokuchi
  • Journal Title: Mol. Sci. Volume: 6
  • NAID: 130002126147
  • URL: http://j-molsci.jp/article/2012_1.html
  • Peer Reviewed
• [Journal Article] Structures of (3n-crown-n)-Phenol (n= 4, 5, 6, 8) Host-Guest Complexes: Formation of a Uniquely Stable Complex for n= 6 via Collective Intermolecular Interaction (2012)
  • Author(s): R. Kusaka, Y. Inokuchi, T. Haino, and T. Ebata
  • Journal Title: J. Phys. Chem. Lett. Volume: 3 Issue: 10 Pages: 1414-1420
  • DOI: 10.1021/jz300313d
  • NAID: 120005627700
  • Peer Reviewed
• [Journal Article] Ion Selectivity of Crown Ethers Investigated by UV and IR Spectroscopy in a Cold Ion Trap (2012)
  • Author(s): Y. Inokuchi, O. V. Boyarkin, R. Kusaka, T. Haino, T. Ebata, and T. R. Rizzo
  • Journal Title: J. Phys. Chem. A Volume: 116 Issue: 16 Pages: 4057-4068
  • DOI: 10.1021/jp3011519
  • NAID: 120005627699
  • Peer Reviewed
• [Journal Article] Nonradiative Decay Dynamics of Methyl-4-Hydroxycinnamate and Its Hydrated Complex Revealed by Picosecond Pump-Probe Spectroscopy (2012)
  • Author(s): D. Shimada, R. Kusaka, Y. Inokuchi, M. Ehara, and T. Ebata
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 14 Issue: 25 Pages: 8999-9005
  • DOI: 10.1039/c2cp24056d
  • NAID: 120005615676
  • Peer Reviewed
• [Journal Article] UV and IR Spectroscopy of Cold 1,2-Dimethoxybenzene Complexes with Alkali Metal Ions (2012)
  • Author(s): Y. Inokuchi, O. V. Boyarkin, T. Ebata, and T. R. Rizzo
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 14 Issue: 13 Pages: 4457-4462
  • DOI: 10.1039/c2cp24018a
  • NAID: 120005615675
  • Peer Reviewed
• [Journal Article] Vibrational Energy Relaxation of Benzene Dimer and Trimer in the CH Stretching Region Studied by Picosecond Time-Resolved IR-UV Pump-Probe Spectroscopy (2012)
  • Author(s): R. Kusaka, Y. Inokuchi, and T. Ebata
  • Journal Title: J. Chem. Phys. Volume: 136 Issue: 4 Pages: 44304-12
  • DOI: 10.1063/1.3676658
  • NAID: 120005083996
  • Peer Reviewed
• [Journal Article] Laser Spectroscopic Study of Encapsulation Complexes in the Gas Phase –Molecular Level Understanding of the Encapsulation Mechanism of Host-Guest Complexes–“ (2012)
  • Author(s): T. Ebata and Y. Inokuchi
  • Journal Title: Mol. Sci. Volume: 6
  • NAID: 130002126147
  • Peer Reviewed
• [Journal Article] Laser Spectroscopic and Theoretical Studies of Encapsulation Complexes of Calix[4]arene (2011)
  • Author(s): S. Kaneko, Y. Inokuchi, T. Ebata, E. Apra, and S. S. Xantheas
  • Journal Title: J. Phys. Chem. A Volume: 115 Issue: 40 Pages: 10846-10853
  • DOI: 10.1021/jp204577j
  • NAID: 120005627698
  • Peer Reviewed
• [Journal Article] UV and IR spectroscopic studies of cold alkali metal ion-crown ether complexes in the gas phase (2011)
  • Author(s): Yoshiya Inokuchi, Oleg V.Boyarkin, Ryoji Kusaka, Takeharu Haino, Takayuki Ebata, Thomas R.Rizzo
  • Journal Title: Journal of the American Chemical Society Volume: 133 Issue: 31 Pages: 12256-12263
  • DOI: 10.1021/ja2046205
  • Peer Reviewed
• [Journal Article] Structure of Host-Guest Complexes between Dibenzo-18-Crown-6 and Water, Ammonia, Methanol, and Acetylene: Evidence of Molecular Recognition on the Complexation (2011)
  • Author(s): R. Kusaka, S. Kokubu, Y. Inokuchi, T. Haino, and T. Ebata
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 13 Issue: 15 Pages: 6827-6836
  • DOI: 10.1039/c0cp02523b
  • NAID: 120005615674
  • Peer Reviewed
• [Journal Article] Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods (2010)
  • Author(s): R. Kusaka, Y. Inokuchi, S. S. Xantheas, and T. Ebata
  • Journal Title: Sensors Volume: 10 Issue: 4 Pages: 3519-3548
  • DOI: 10.3390/s100403519
  • NAID: 120002577218
  • Peer Reviewed
• [Journal Article] Formation of Semi-Covalent Bond in [(N_2O)_nH_2O]^+(n= 2-7) Cluster Ions Studied by IR Spectroscopy (2010)
  • Author(s): R. Matsushima, T. Ebata, and Y. Inokuchi
  • Journal Title: J. Phys. Chem. A Volume: 114 Issue: 42 Pages: 11037-11042
  • DOI: 10.1021/jp100336h
  • Peer Reviewed
• [Journal Article] Encapsulation of ArnComplexes by Calix[4]arene: Endo- vs. Exo-Complexes (2010)
  • Author(s): T. Ebata, N. Hontama, Y. Inokuchi, T. Haino, E. Apra, and S. S. Xantheas
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 12 Issue: 18 Pages: 4569-4579
  • DOI: 10.1039/b927441c
  • NAID: 120005649418
  • Peer Reviewed
• [Journal Article] Laser Spectroscopic Study on (Dibenzo-24-Crown-8-Ether)-Water and -Methanol Complexes in Supersonic Jets (2010)
  • Author(s): S. Kokubu, R. Kusaka, Y. Inokuchi, T. Haino, and T. Ebata
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 12 Issue: 14 Pages: 3559-3565
  • DOI: 10.1039/b924822f
  • NAID: 120005649417
  • Peer Reviewed
• [Journal Article] Structure of the Calix[4]arene-(H2O) Cluster: The World's Smallest Cup of Water (2010)
  • Author(s): N. Hontama, Y. Inokuchi, T. Ebata, C. Dedonder-Lardeux, C. Jouvet, and S. S. Xantheas
  • Journal Title: J. Phys. Chem. A Volume: 114 Issue: 9 Pages: 2967-297
  • DOI: 10.1021/jp902967q
  • NAID: 120005649416
  • Peer Reviewed
• [Journal Article] Structure of the Calix[4]arene-(H_2O)Cluster The World's Smallest Cup of Water (2010)
  • Author(s): N.Hontama
  • Journal Title: J.Phys.Chem.A Volume: 114 Pages: 2967-2972
  • Peer Reviewed
• [Journal Article] Laser Spectroscopic Study on(Dibenzo-24-Crown-8-Ether)-Water and -Methanol Complexes in Supersonic Jets (2010)
  • Author(s): S.Kokubu
  • Journal Title: Phys.Chem.Chem.Phys. Volume: 12 Pages: 3559-3565
  • Peer Reviewed
• [Journal Article] Encapsulation of Ar_n Complexes by Calix[4]arene : Endo- vs.Exo-Compiexes (2010)
  • Author(s): T.Ebata
  • Journal Title: Phys.Chem.Chem.Phys. Volume: 12 Pages: 4569-4579
  • Peer Reviewed
• [Journal Article] Formation of Semi-Covalent Bond in[(N_2O)_nH_2O]^+(n=2-7)Cluster Ions Studied by IR Spectroscopy (2010)
  • Author(s): R.Matsushima
  • Journal Title: J.Phys.Chem.A Volume: 114 Pages: 11037-11042
  • Peer Reviewed
• [Journal Article] Ion Core Structure in (N2O)n+(n= 2-8) Studied by Infrared Photodissociation Spectroscopy (2009)
  • Author(s): Y. Inokuchi, R. Matsushima, Y. Kobayashi, and T. Ebata
  • Journal Title: J. Chem. Phys. Volume: 131 Issue: 4 Pages: 44325-31
  • DOI: 10.1063/1.3194801
  • NAID: 120001924006
  • Peer Reviewed
• [Journal Article] Water-Mediated Conformer Optimization of Benzo-18-Crown-6-Ether/Water System (2009)
  • Author(s): R. Kusaka, Y. Inokuchi, and T. Ebata
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 11 Issue: 40 Pages: 9132-8948
  • DOI: 10.1039/b909618c
  • NAID: 120005615673
  • Peer Reviewed
• [Journal Article] Structural Evolution of the [(CO2)n(H2O)]-Cluster Anions: Quantifying the Effect of Hydration on the Excess Charge Accommodation Motif (2009)
  • Author(s): A. Muraoka, Y. Inokuchi, N. Hammer, J.-W. Shin, M. A. Johnson, and T. Nagata
  • Journal Title: J. Phys. Chem. A Volume: 113 Issue: 31 Pages: 8942-8948
  • DOI: 10.1021/jp903578e
  • NAID: 120005627695
  • Peer Reviewed
• [Journal Article] Structures of Water-CO_2 and Methanol-CO_2 Cluster Ions: [H_2O・(CO_2)_n]+and [CH_3OH・(CO_2)_n]+(n= 1-7) (2009)
  • Author(s): Y. Inokuchi, Y. Kobayashi, A. Muraoka, T. Nagata, and T. Ebata
  • Journal Title: J. Chem. Phys. Volume: 130 Issue: 15 Pages: 154304-16
  • DOI: 10.1063/1.3116144
  • Peer Reviewed
• [Journal Article] Structures of water-CO_2 and methanol-CO_2 cluster ions : [H_2O・(CO_2)_n]+and[CH_3OH・(CO_2)_n]^+(n=1-7) (2009)
  • Author(s): 井口佳哉
  • Journal Title: The Journal of Chemical Physics 130
  • Peer Reviewed
• [Journal Article] Ion core structures in (N_2O)_n^+(n=2-8) studied by infrared photodissociation spectroscopy (2009)
  • Author(s): 井口佳哉
  • Journal Title: The Journal of Chemical Physics 131
  • Peer Reviewed
• [Journal Article] Structural evolution of the [(CO_2)_n(H_2O)]^- cluster anions : quantifying the effect of hydration on the excess charge accommodation motif (2009)
  • Author(s): 村岡梓
  • Journal Title: The Journal of Physical Chemistry 113 Pages: 8942-8948
  • Peer Reviewed
• [Presentation] UV and IR Spectroscopic Studies of Cold Alkali Metal Ion-Benzo Crown Ether Complexes in the Gas Phase (2012)
  • Author(s): Yoshiya Inokuchi
  • Organizer: International Symposium on Molecular Spectroscopy 67th Meeting
  • Place of Presentation: The Ohio State University, Columbus, Ohio, USA
  • Year and Date: 2012-06-19
• [Presentation] Br-(CH3Br)錯体及びI-(CH3Br)錯体の構造に及ぼす水分子溶媒和効果の研究 (2012)
  • Author(s): 栂野英二郎，土井啓右，井口佳哉，江幡孝之
  • Organizer: 第６回分子科学討論会2012東京
  • Place of Presentation: 東京
• [Presentation] 金薄膜上に化学吸着させたクラウンエーテル金属錯体の赤外分光 (2012)
  • Author(s): 水内喬裕，池田俊明，灰野岳晴，Guo Hao，木村哲就，古谷祐詞，江幡孝之，井口佳哉
  • Organizer: 第６回分子科学討論会2012東京
  • Place of Presentation: 東京
• [Presentation] The structure of micro-solvated clusters in SN2 reaction systems: I-(CH3I)(H2O)n and I-(CH3I)(CH3OH)m (2012)
  • Author(s): E.Togano, K. Doi, Y. Inokuchi, T. Ebata
  • Organizer: The 9th Nano Bio Info Chemistry Symposium
  • Place of Presentation: Hiroshima, Japan
• [Presentation] 極低温イオントラップ中の金属イオンークラウンエーテル錯体のレーザー分光 (2011)
  • Author(s): 井口佳哉
  • Organizer: 第5回分子科学討論会2011札幌
  • Place of Presentation: 札幌
  • Year and Date: 2011-09-21
• [Presentation] 極低温イオントラップ中の金属イオンークラウンエーテル錯体のレーザー分光 (2011)
  • Author(s): 井口佳哉
  • Organizer: 第5回分子科学討論会2011札幌
  • Place of Presentation: 札幌市
  • Year and Date: 2011-09-21
• [Presentation] Formation of Intermolecular Covalent Bonds Observed with IR Photodissociation Spectroscopy (2010)
  • Author(s): Yoshiya Inokuchi
  • Organizer: Pacifichem2010
  • Place of Presentation: Honolulu, Hawaii, USA
  • Year and Date: 2010-12-17
• [Presentation] 3原子分子クラスターイオン内における分子間共有結合の形成と,その電子・幾何構造の研究 (2009)
  • Author(s): 井口佳哉
  • Organizer: 第3回分子科学討論会2009名古屋
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-24
• [Presentation] 3原子分子クラスターイオン内における分子間共有結合の形成と, その電子・幾何構造の研究 (2009)
  • Author(s): 井口佳哉
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-24
• [Book] Vibrational Spectroscopy (2012)
  • Author(s): T. Ebata, R. Kusaka, and Y. Inokuchi
  • Publisher: InTech
• [Book] Vibrational Spectroscopy (2012)
  • Author(s): T. Ebata, R. Kusaka, and Y. Inokuchi
  • Total Pages: 168
  • Publisher: InTech, Rijeka, Croatia