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Volumn 117, Issue 10, 2013, Pages 5095-5100

Thermo neutral SN2 reaction within pristine and stone-wales defective BNNTs and CNTs

Author keywords

[No Author keywords available]

Indexed keywords

BORON NITRIDE NANOTUBES (BNNTS); DENSITY FUNCTIONAL THEORY CALCULATIONS; DIELECTRIC MEDIUM; INNER PHASE; NANOTUBE CONFINEMENTS; NON-COVALENT INTERACTION; NUCLEOPHILIC SUBSTITUTIONS; POLARIZABILITIES;

EID: 84875178918     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3112292     Document Type: Article
Times cited : (14)

References (38)
  • 5
    • 0344393785 scopus 로고    scopus 로고
    • Gas Phase Studies of the Competition between Substitution and Elimination Reactions
    • Gronert, S. Gas Phase Studies of the Competition between Substitution and Elimination Reactions Acc. Chem. Res. 2003, 36, 848-857
    • (2003) Acc. Chem. Res. , vol.36 , pp. 848-857
    • Gronert, S.1
  • 7
    • 0032549778 scopus 로고    scopus 로고
    • Gas-Phase Ionic Reactions: Dynamics and Mechanism of Nucleophilic Displacements
    • Chabinyc, M. L.; Craig, S. L.; Regan, C. K.; Brauman, J. I. Gas-Phase Ionic Reactions: Dynamics and Mechanism of Nucleophilic Displacements Science 1998, 279, 1882-1886
    • (1998) Science , vol.279 , pp. 1882-1886
    • Chabinyc, M.L.1    Craig, S.L.2    Regan, C.K.3    Brauman, J.I.4
  • 8
    • 2842520383 scopus 로고
    • - (X = F, Cl, Br, I): A Comparative Study by Density Functional Theory and ab Initio Methods
    • - (X = F, Cl, Br, I): A Comparative Study by Density Functional Theory and ab Initio Methods J. Am. Chem. Soc. 1994, 116, 10645-10656
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 10645-10656
    • Deng, L.1    Branchadell, V.2    Ziegler, T.3
  • 9
    • 33847090403 scopus 로고
    • Gas-Phase Nucleophilic Displacement Reactions
    • Olmstead, W. N.; Brauman, J. I. Gas-Phase Nucleophilic Displacement Reactions J. Am. Chem. Soc. 1977, 99, 4219-4228
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 4219-4228
    • Olmstead, W.N.1    Brauman, J.I.2
  • 10
    • 0000468075 scopus 로고
    • N2 Reactions of Halide Anions with Methyl Halides: A High-Level Computational Study
    • N2 Reactions of Halide Anions with Methyl Halides: A High-Level Computational Study J. Am. Chem. Soc. 1995, 117, 2024-2032
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 2024-2032
    • Glukhovtsev, M.N.1    Pross, A.2    Radom, L.3
  • 11
    • 22444453660 scopus 로고    scopus 로고
    • Application of a Pairwise Generalized Born Model to Proteins and Nucleic Acids: Inclusion of Salt Effects
    • Botschwina, P. Application of a Pairwise Generalized Born Model to Proteins and Nucleic Acids: Inclusion of Salt Effects Theor. Chem. Acc. 1998, 99, 426-428
    • (1998) Theor. Chem. Acc. , vol.99 , pp. 426-428
    • Botschwina, P.1
  • 13
    • 33845379042 scopus 로고
    • N2 Reaction Involving Chloride Ion and Methyl Chloride in the Gas Phase and Aqueous Solution
    • N2 Reaction Involving Chloride Ion and Methyl Chloride in the Gas Phase and Aqueous Solution J. Am. Chem. Soc. 1985, 107, 154-163
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 154-163
    • Chandrasekhar, J.1    Smith, S.F.2    Jorgensen, W.L.3
  • 14
    • 0037075408 scopus 로고    scopus 로고
    • A High-Level Theoretical Study on the Gas-Phase Identity Methyl Transfer Reactions
    • Lee, I.; Kim, C. K.; Sohn, C. K.; Li, H. G.; Lee, H. W. A High-Level Theoretical Study on the Gas-Phase Identity Methyl Transfer Reactions J. Phys. Chem. A 2002, 106, 1081-1087
    • (2002) J. Phys. Chem. A , vol.106 , pp. 1081-1087
    • Lee, I.1    Kim, C.K.2    Sohn, C.K.3    Li, H.G.4    Lee, H.W.5
  • 15
    • 5244255090 scopus 로고    scopus 로고
    • N2 Mechanistic Spectrum and Other Concepts
    • N2 Mechanistic Spectrum and Other Concepts J. Comput. Chem. 1999, 20, 114-128
    • (1999) J. Comput. Chem. , vol.20 , pp. 114-128
    • Bickelhaupt, F.M.1
  • 16
    • 0000770441 scopus 로고
    • Gas-Phase Ion/Molecule Reactions as Studied by Fourier Transform Ion Cyclotron Resonance
    • Nibbering, N. M. M. Gas-Phase Ion/Molecule Reactions as Studied by Fourier Transform Ion Cyclotron Resonance Acc. Chem. Res. 1990, 23, 279-285
    • (1990) Acc. Chem. Res. , vol.23 , pp. 279-285
    • Nibbering, N.M.M.1
  • 25
    • 64049105930 scopus 로고    scopus 로고
    • Dispersion of Boron Nitride Nanotubes in Aqueous Solution with the Help of Ionic Surfactants
    • Yu, J.; Chen, Y.; Cheng, B. M. Dispersion of Boron Nitride Nanotubes in Aqueous Solution with the Help of Ionic Surfactants Solid State Commun. 2009, 149, 763-766
    • (2009) Solid State Commun. , vol.149 , pp. 763-766
    • Yu, J.1    Chen, Y.2    Cheng, B.M.3
  • 26
    • 78149452141 scopus 로고    scopus 로고
    • The Physics of Boron Nitride Nanotubes
    • Cohen, M. L.; Zettl, A. The Physics of Boron Nitride Nanotubes Phys. Today 2010, 63, 34-38
    • (2010) Phys. Today , vol.63 , pp. 34-38
    • Cohen, M.L.1    Zettl, A.2
  • 28
    • 77951802503 scopus 로고    scopus 로고
    • Substitution Effects of Diborane on the Interaction with Borazine (Inorganic Benzene)
    • Ravinder, P.; Subramanian, V. Substitution Effects of Diborane on the Interaction with Borazine (Inorganic Benzene) J. Phys. Chem. A 2010, 114, 5565-5572
    • (2010) J. Phys. Chem. A , vol.114 , pp. 5565-5572
    • Ravinder, P.1    Subramanian, V.2
  • 29
    • 84862285934 scopus 로고    scopus 로고
    • - in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car-Parrinello Molecular Dynamics Simulations
    • - in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car-Parrinello Molecular Dynamics Simulations J. Phys. Chem. A 2012, 116, 5519-5528
    • (2012) J. Phys. Chem. A , vol.116 , pp. 5519-5528
    • Ravinder, P.1    Subramanian, V.2
  • 30
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 31
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 32
    • 33646464890 scopus 로고    scopus 로고
    • Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
    • Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2006, 2, 364-382
    • (2006) J. Chem. Theory Comput. , vol.2 , pp. 364-382
    • Zhao, Y.1    Schultz, N.E.2    Truhlar, D.G.3
  • 33
    • 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
  • 34
    • 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
  • 37
    • 0002099948 scopus 로고
    • Propagation and Scattering of Light in Fluctuating Media
    • Kuzmin, V. I.; Romanov, V. P.; Zubkov, L. A. Propagation and Scattering of Light in Fluctuating Media Phys. Rep. 1994, 248, 71-368
    • (1994) Phys. Rep. , vol.248 , pp. 71-368
    • Kuzmin, V.I.1    Romanov, V.P.2    Zubkov, L.A.3
  • 38
    • 0001430314 scopus 로고
    • Refractive Index of a Dilute Bose Gas
    • Morice, O.; Castin, Y.; Dalibard, J. Refractive Index of a Dilute Bose Gas Phys. Rev. A 1995, 51, 3896-3901
    • (1995) Phys. Rev. A , vol.51 , pp. 3896-3901
    • Morice, O.1    Castin, Y.2    Dalibard, J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.