메뉴 건너뛰기




Volumn 119, Issue 9, 2015, Pages 5168-5179

Nature of noncovalent interactions in the [n]cycloparaphenylene⊃C70 (n = 10, 11, and 12) host-guest complexes: A theoretical insight into the shortest C70-carbon nanotube peapod

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; FULLERENES; IONS; NANORINGS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 84924097086     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5129657     Document Type: Article
Times cited : (47)

References (61)
  • 1
    • 0037432912 scopus 로고    scopus 로고
    • All-Hydrocarbon Inclusion Complexes of Carbon Nanorings: Cyclic [6]- and [8]Paraphenyleneacetylenes
    • Kawase, T.; Seirai, Y.; Darabi, H. R.; Oda, M.; Sarakai, Y.; Tashiro, K. All-Hydrocarbon Inclusion Complexes of Carbon Nanorings: Cyclic [6]- and [8]Paraphenyleneacetylenes Angew. Chem., Int. Ed. 2003, 42, 1621-1624
    • (2003) Angew. Chem., Int. Ed. , vol.42 , pp. 1621-1624
    • Kawase, T.1    Seirai, Y.2    Darabi, H.R.3    Oda, M.4    Sarakai, Y.5    Tashiro, K.6
  • 2
    • 34250760417 scopus 로고    scopus 로고
    • Cyclic [5]Paraphenyleneacetylene: Synthesis, Properties, and Formation of a Ring-in-Ring Complex Showing a Considerably Large Association Constant and Entropy Effect
    • Kawase, T.; Nishiyama, Y.; Nakamura, T.; Ebi, T.; Matsumoto, K.; Kurata, H.; Oda, M. Cyclic [5]Paraphenyleneacetylene: Synthesis, Properties, and Formation of a Ring-in-Ring Complex Showing a Considerably Large Association Constant and Entropy Effect Angew. Chem., Int. Ed. 2007, 46, 1086-1088
    • (2007) Angew. Chem., Int. Ed. , vol.46 , pp. 1086-1088
    • Kawase, T.1    Nishiyama, Y.2    Nakamura, T.3    Ebi, T.4    Matsumoto, K.5    Kurata, H.6    Oda, M.7
  • 3
    • 0344236359 scopus 로고    scopus 로고
    • Complexation of Carbon Nanorings with Fullerenes: Supramolecular Dynamics and Structural Tuning for a Fullerene Sensor
    • Tanaka, K.; Seirai, Y.; Shiono, N.; Oda, M. Complexation of Carbon Nanorings with Fullerenes: Supramolecular Dynamics and Structural Tuning for a Fullerene Sensor Angew. Chem., Int. Ed. 2003, 42, 5597-5600
    • (2003) Angew. Chem., Int. Ed. , vol.42 , pp. 5597-5600
    • Tanaka, K.1    Seirai, Y.2    Shiono, N.3    Oda, M.4
  • 4
    • 84876713442 scopus 로고    scopus 로고
    • Molecular Bearings of Finite Carbon Nanotubes and Fullerenes in Ensemble Rolling Motion
    • Isobe, H.; Hitosugi, S.; Yamasaki, T.; Iizuka, R. Molecular Bearings of Finite Carbon Nanotubes and Fullerenes in Ensemble Rolling Motion Chem. Sci. 2013, 4, 1293-1297
    • (2013) Chem. Sci. , vol.4 , pp. 1293-1297
    • Isobe, H.1    Hitosugi, S.2    Yamasaki, T.3    Iizuka, R.4
  • 6
    • 79952269541 scopus 로고    scopus 로고
    • Macrocyclic Hosts for Fullerenes: Extreme Changes in Binding Abilities with Small Structural Variations
    • Canevet, D.; Gallego, M.; Isla, H.; de Juan, A.; Perez, E. M.; Martin, N. Macrocyclic Hosts for Fullerenes: Extreme Changes in Binding Abilities with Small Structural Variations J. Am. Chem. Soc. 2011, 133, 3184-3190
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 3184-3190
    • Canevet, D.1    Gallego, M.2    Isla, H.3    De Juan, A.4    Perez, E.M.5    Martin, N.6
  • 8
    • 33846231807 scopus 로고    scopus 로고
    • Ball-, Bowl-, and Belt-Shaped Conjugated Systems and Their Complexing Abilities: Exploration of the Concave-Convex Interaction
    • Kawase, T.; Kurata, H. Ball-, Bowl-, and Belt-Shaped Conjugated Systems and Their Complexing Abilities: Exploration of the Concave-Convex Interaction Chem. Rev. 2006, 106, 5250-5273
    • (2006) Chem. Rev. , vol.106 , pp. 5250-5273
    • Kawase, T.1    Kurata, H.2
  • 9
    • 58849117195 scopus 로고    scopus 로고
    • Synthesis, Characterization, and Theory of [9]-, [12]-, and [18]Cycloparaphenylene: Carbon Nanohoop Structures
    • Jasti, R.; Bhattacharjee, J.; Neaton, J. B.; Bertozzi, C. R. Synthesis, Characterization, and Theory of [9]-, [12]-, and [18]Cycloparaphenylene: Carbon Nanohoop Structures J. Am. Chem. Soc. 2008, 130, 17646-17647
    • (2008) J. Am. Chem. Soc. , vol.130 , pp. 17646-17647
    • Jasti, R.1    Bhattacharjee, J.2    Neaton, J.B.3    Bertozzi, C.R.4
  • 10
    • 84870653237 scopus 로고    scopus 로고
    • Synthesis, Characterization, and Computational Studies of Cycloparaphenylene Dimers
    • Xia, J.; Golder, M. R.; Foster, M. E.; Wong, B. M.; Jasti, R. Synthesis, Characterization, and Computational Studies of Cycloparaphenylene Dimers J. Am. Chem. Soc. 2012, 134, 19709-19715
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 19709-19715
    • Xia, J.1    Golder, M.R.2    Foster, M.E.3    Wong, B.M.4    Jasti, R.5
  • 11
    • 84863917189 scopus 로고    scopus 로고
    • Combined Experimental and Theoretical Studies on the Photophysical Properties of Cycloparaphenylenes
    • Segawa, Y.; Fukazawa, A.; Matsuura, S.; Omachi, H.; Yamaguchi, S.; Irle, S.; Itami, K. Combined Experimental and Theoretical Studies on the Photophysical Properties of Cycloparaphenylenes Org. Biomol. Chem. 2012, 10, 5979-5984
    • (2012) Org. Biomol. Chem. , vol.10 , pp. 5979-5984
    • Segawa, Y.1    Fukazawa, A.2    Matsuura, S.3    Omachi, H.4    Yamaguchi, S.5    Irle, S.6    Itami, K.7
  • 12
    • 77749304765 scopus 로고    scopus 로고
    • Calculation of Absorption and Emission Spectra of [n]Cycloparaphenylenes: The Reason for the Large Stokes Shift
    • Sundholm, D.; Taubert, S.; Pichierri, F. Calculation of Absorption and Emission Spectra of [n]Cycloparaphenylenes: The Reason for the Large Stokes Shift Phys. Chem. Chem. Phys. 2010, 12, 2751-2757
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 2751-2757
    • Sundholm, D.1    Taubert, S.2    Pichierri, F.3
  • 13
    • 77952382072 scopus 로고    scopus 로고
    • Theoretical Studies on the Structures and Strain Energies of Cycloparaphenylenes
    • Segawa, Y.; Omachi, H.; Itami, K. Theoretical Studies on the Structures and Strain Energies of Cycloparaphenylenes Org. Lett. 2010, 12, 2262-2265
    • (2010) Org. Lett. , vol.12 , pp. 2262-2265
    • Segawa, Y.1    Omachi, H.2    Itami, K.3
  • 14
    • 77957170171 scopus 로고    scopus 로고
    • DFT Study of Cycloparaphenylenes and Heteroatom-Substituted Nanohoops
    • Bachrach, S. M.; Stück, D. DFT Study of Cycloparaphenylenes and Heteroatom-Substituted Nanohoops J. Org. Chem. 2010, 75, 6595-6604
    • (2010) J. Org. Chem. , vol.75 , pp. 6595-6604
    • Bachrach, S.M.1    Stück, D.2
  • 15
  • 17
    • 84870903439 scopus 로고    scopus 로고
    • Bending Benzene: Syntheses of [n]Cycloparaphenylenes
    • Hirst, E. S.; Jasti, R. Bending Benzene: Syntheses of [n]Cycloparaphenylenes J. Org. Chem. 2012, 77, 10473-10478
    • (2012) J. Org. Chem. , vol.77 , pp. 10473-10478
    • Hirst, E.S.1    Jasti, R.2
  • 18
    • 84865322985 scopus 로고    scopus 로고
    • Synthesis of Cycloparaphenylenes and Related Carbon Nanorings: A Step toward the Controlled Synthesis of Carbon Nanotubes
    • Omachi, H.; Segawa, Y.; Itami, K. Synthesis of Cycloparaphenylenes and Related Carbon Nanorings: A Step toward the Controlled Synthesis of Carbon Nanotubes Acc. Chem. Res. 2012, 45, 1378-1389
    • (2012) Acc. Chem. Res. , vol.45 , pp. 1378-1389
    • Omachi, H.1    Segawa, Y.2    Itami, K.3
  • 19
    • 84864611972 scopus 로고    scopus 로고
    • Selective Syntheses of [7]-[12]Cycloparaphenylenes Using Orthogonal Suzuki-Miyaura Cross-Coupling Reactions
    • Darzi, E. R.; Sisto, T. J.; Jasti, R. Selective Syntheses of [7]-[12]Cycloparaphenylenes Using Orthogonal Suzuki-Miyaura Cross-Coupling Reactions J. Org. Chem. 2012, 77, 6624-6628
    • (2012) J. Org. Chem. , vol.77 , pp. 6624-6628
    • Darzi, E.R.1    Sisto, T.J.2    Jasti, R.3
  • 20
    • 79957760036 scopus 로고    scopus 로고
    • Selective and Random Syntheses of [n]Cycloparaphenylenes (n = 8-13) and Size Dependence of Their Electronic Properties
    • Iwamoto, T.; Watanabe, Y.; Sakamoto, Y.; Suzuki, T.; Yamago, S. Selective and Random Syntheses of [n]Cycloparaphenylenes (n = 8-13) and Size Dependence of Their Electronic Properties J. Am. Chem. Soc. 2011, 133, 8354-8361
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 8354-8361
    • Iwamoto, T.1    Watanabe, Y.2    Sakamoto, Y.3    Suzuki, T.4    Yamago, S.5
  • 21
    • 84863628079 scopus 로고    scopus 로고
    • Selective Synthesis and Crystal Structure of [10]Cycloparaphenylene
    • Kayahara, E.; Sakamoto, Y.; Suzuki, T.; Yamago, S. Selective Synthesis and Crystal Structure of [10]Cycloparaphenylene Org. Lett. 2012, 14, 3284-3287
    • (2012) Org. Lett. , vol.14 , pp. 3284-3287
    • Kayahara, E.1    Sakamoto, Y.2    Suzuki, T.3    Yamago, S.4
  • 23
    • 74849115028 scopus 로고    scopus 로고
    • Synthesis of [8]Cycloparaphenylene from a Square-Shaped Tetranuclear Platinum Complex
    • Yamago, S.; Watanabe, Y.; Iwamoto, T. Synthesis of [8]Cycloparaphenylene from a Square-Shaped Tetranuclear Platinum Complex Angew. Chem., Int. Ed. 2010, 49, 757-759
    • (2010) Angew. Chem., Int. Ed. , vol.49 , pp. 757-759
    • Yamago, S.1    Watanabe, Y.2    Iwamoto, T.3
  • 24
    • 84878679235 scopus 로고    scopus 로고
    • Selective Synthesis of [6]-, [8]-, and [10]Cycloparaphenylenes
    • Kayahara, E.; Iwamoto, T.; Suzuki, T.; Yamago, S. Selective Synthesis of [6]-, [8]-, and [10]Cycloparaphenylenes Chem. Lett. 2013, 42, 621-623
    • (2013) Chem. Lett. , vol.42 , pp. 621-623
    • Kayahara, E.1    Iwamoto, T.2    Suzuki, T.3    Yamago, S.4
  • 25
    • 84894138907 scopus 로고    scopus 로고
    • Synthesis and Characterization of [5]Cycloparaphenylene
    • Kayahara, E.; Patel, V. K.; Yamago, S. Synthesis and Characterization of [5]Cycloparaphenylene J. Am. Chem. Soc. 2014, 136, 2284-2287
    • (2014) J. Am. Chem. Soc. , vol.136 , pp. 2284-2287
    • Kayahara, E.1    Patel, V.K.2    Yamago, S.3
  • 26
    • 80053479656 scopus 로고    scopus 로고
    • Selective Synthesis of Strained [7]Cycloparaphenylene: An Orange-Emitting Fluorophore
    • Sisto, T. J.; Golder, M. R.; Hirst, E. S.; Jasti, R. Selective Synthesis of Strained [7]Cycloparaphenylene: An Orange-Emitting Fluorophore J. Am. Chem. Soc. 2011, 133, 15800-15802
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 15800-15802
    • Sisto, T.J.1    Golder, M.R.2    Hirst, E.S.3    Jasti, R.4
  • 27
    • 84894726101 scopus 로고    scopus 로고
    • Organoplatinum-Mediated Synthesis of Cyclic π-Conjugated Molecules: Towards a New Era of Three-Dimensional Aromatic Compounds
    • Yamago, S.; Kayahara, E.; Iwamoto, T. Organoplatinum-Mediated Synthesis of Cyclic π-Conjugated Molecules: Towards a New Era of Three-Dimensional Aromatic Compounds Chem. Rec. 2014, 14 (1) 84-100
    • (2014) Chem. Rec. , vol.14 , Issue.1 , pp. 84-100
    • Yamago, S.1    Kayahara, E.2    Iwamoto, T.3
  • 30
    • 34447536663 scopus 로고    scopus 로고
    • Size-Selective Supramolecular Chemistry in a Hydrocarbon Nanoring
    • Zhao, Y.; Truhlar, D. G. Size-Selective Supramolecular Chemistry in a Hydrocarbon Nanoring J. Am. Chem. Soc. 2007, 129, 8440-8442
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 8440-8442
    • Zhao, Y.1    Truhlar, D.G.2
  • 31
    • 84884180697 scopus 로고    scopus 로고
    • Electron-rich Carbon Nanorings as Macrocyclic Hosts for Fullerenes
    • Miki, K.; Matsushita, T.; Inoue, Y.; Senda, Y.; Kowada, T.; Ohe, K. Electron-rich Carbon Nanorings as Macrocyclic Hosts for Fullerenes Chem. Commun. 2013, 49, 9092-9094
    • (2013) Chem. Commun. , vol.49 , pp. 9092-9094
    • Miki, K.1    Matsushita, T.2    Inoue, Y.3    Senda, Y.4    Kowada, T.5    Ohe, K.6
  • 32
    • 84911893917 scopus 로고    scopus 로고
    • A Novel Photo-responsive Azobenzene-containing Nanoring Host for Fullerene-guest Facile Encapsulation and Release
    • Yuan, K.; Guo, Y. J.; Zhao, X. A Novel Photo-responsive Azobenzene-containing Nanoring Host for Fullerene-guest Facile Encapsulation and Release Phys. Chem. Chem. Phys. 2014, 16, 27053-27064
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 27053-27064
    • Yuan, K.1    Guo, Y.J.2    Zhao, X.3
  • 44
    • 84961978175 scopus 로고    scopus 로고
    • Theoretical Study of Alkyl-π and Aryl-π Interactions. Reconciling Theory and Experiment
    • Ribas, J.; Cubero, E.; Luque, F. J.; Orozco, M. Theoretical Study of Alkyl-π and Aryl-π Interactions. Reconciling Theory and Experiment J. Org. Chem. 2002, 67 (20) 7057-7065
    • (2002) J. Org. Chem. , vol.67 , Issue.20 , pp. 7057-7065
    • Ribas, J.1    Cubero, E.2    Luque, F.J.3    Orozco, M.4
  • 45
    • 0037028989 scopus 로고    scopus 로고
    • Unexpected Substituent Effects in Offset π-π Stacked Interactions in Water
    • Rashkin, M. J.; Waters, M. L. Unexpected Substituent Effects in Offset π-π Stacked Interactions in Water J. Am. Chem. Soc. 2002, 124, 1860-1861
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 1860-1861
    • Rashkin, M.J.1    Waters, M.L.2
  • 47
    • 33845328066 scopus 로고    scopus 로고
    • A New Local Density Functional for Main-group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions
    • Zhao, Y.; Truhlar, D. G. A New Local Density Functional for Main-group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Phys. 2006, 125, 194101
    • (2006) J. Chem. Phys. , vol.125 , pp. 194101
    • Zhao, Y.1    Truhlar, D.G.2
  • 48
    • 43049141516 scopus 로고    scopus 로고
    • The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-class Functionals and 12 other Functionals
    • Zhao, Y.; Truhlar, D. G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-class Functionals and 12 other Functionals Theor. Chem. Acc. 2008, 120, 215-241
    • (2008) Theor. Chem. Acc. , vol.120 , pp. 215-241
    • Zhao, Y.1    Truhlar, D.G.2
  • 49
    • 47149095574 scopus 로고    scopus 로고
    • A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers
    • Zhao, Y.; Truhlar, D. G. A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers J. Phys. Chem. C 2008, 112, 4061-4067
    • (2008) J. Phys. Chem. C , vol.112 , pp. 4061-4067
    • Zhao, Y.1    Truhlar, D.G.2
  • 50
    • 0000188281 scopus 로고    scopus 로고
    • The MIDI! Basis Set for Quantum Mechanical Calculations of Molecular Geometries and Partial Charges
    • Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. The MIDI! Basis Set for Quantum Mechanical Calculations of Molecular Geometries and Partial Charges Theor. Chim. Acta 1996, 93, 281-301
    • (1996) Theor. Chim. Acta , vol.93 , pp. 281-301
    • Easton, R.E.1    Giesen, D.J.2    Welch, A.3    Cramer, C.J.4    Truhlar, D.G.5
  • 51
    • 84890021933 scopus 로고
    • The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors
    • Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
    • (1970) Mol. Phys. , vol.19 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.2
  • 52
    • 11744305193 scopus 로고
    • Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations
    • Wolinski, K.; Hinton, J.; Pulay, P. Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations J. Am. Chem. Soc. 1990, 112, 8251-8260
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251-8260
    • Wolinski, K.1    Hinton, J.2    Pulay, P.3
  • 54
    • 84856215640 scopus 로고    scopus 로고
    • Multiwfn: A Multifunctional Wavefunction Analyzer
    • Lu, T.; Chen, F. Multiwfn: A Multifunctional Wavefunction Analyzer J. Comput. Chem. 2012, 33, 580-592
    • (2012) J. Comput. Chem. , vol.33 , pp. 580-592
    • Lu, T.1    Chen, F.2
  • 55
    • 84867438170 scopus 로고    scopus 로고
    • Quantitative Analysis of Molecular Surface Based on Improved Marching Tetrahedra Algorithm
    • Lu, T.; Chen, F. Quantitative Analysis of Molecular Surface Based on Improved Marching Tetrahedra Algorithm J. Mol. Graph. Model. 2012, 38, 314-323
    • (2012) J. Mol. Graph. Model. , vol.38 , pp. 314-323
    • Lu, T.1    Chen, F.2
  • 58
    • 0027909801 scopus 로고
    • Radial Deformation of Carbon Nanotubes by van der Waals Forces
    • Ruoff, R. S.; Tersoff, J.; Lorents, D. C.; Subramoney, S.; Chan, B. Radial Deformation of Carbon Nanotubes by van der Waals Forces Nature 1993, 364, 514-516
    • (1993) Nature , vol.364 , pp. 514-516
    • Ruoff, R.S.1    Tersoff, J.2    Lorents, D.C.3    Subramoney, S.4    Chan, B.5
  • 60
    • 40549127108 scopus 로고    scopus 로고
    • Density Functionals with Broad Applicability in Chemistry
    • Zhao, Y.; Truhlar, D. G. Density Functionals with Broad Applicability in Chemistry Acc. Chem. Res. 2008, 41, 157-167
    • (2008) Acc. Chem. Res. , vol.41 , pp. 157-167
    • Zhao, Y.1    Truhlar, D.G.2
  • 61
    • 39349114191 scopus 로고    scopus 로고
    • -6-Visualization of (Anti)Aromaticity and Their Effects on the Chemical Shifts of Encapsulated Nuclei
    • -6-Visualization of (Anti)Aromaticity and Their Effects on the Chemical Shifts of Encapsulated Nuclei J. Org. Chem. 2008, 73, 1498-1507
    • (2008) J. Org. Chem. , vol.73 , pp. 1498-1507
    • Kleinpeter, E.1    Klod, S.2    Koch, A.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.