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Volumn 6, Issue SUPPL., 2007, Pages

Estimation of solvent effects for the complexing reaction of propylene and Nickel dithiolene

Author keywords

Density functional theory; Nickel dithiolene; Olefins; Performance estimation; Solvent effects

Indexed keywords

BENZENE; COMPLEXATION; DENSITY FUNCTIONAL THEORY; EQUILIBRIUM CONSTANTS; SOLVENTS; TOLUENE;

EID: 38149127293     PISSN: 16831470     EISSN: 16831470     Source Type: Journal    
DOI: 10.2481/dsj.6.S837     Document Type: Article
Times cited : (8)

References (33)
  • 1
    • 11744322674 scopus 로고
    • Energy-adjusted Ab Initio Pseudopotentials for the Second and Third Row Transition Elements
    • Andrae, D., Haubermann, U., Dolg, M., Stoll, H., & Preuss, H. (1990) Energy-adjusted Ab Initio Pseudopotentials for the Second and Third Row Transition Elements. Theor. Chim. Acta. 77(2): 123-141.
    • (1990) Theor. Chim. Acta , vol.77 , Issue.2 , pp. 123-141
    • Andrae, D.1    Haubermann, U.2    Dolg, M.3    Stoll, H.4    Preuss, H.5
  • 2
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke, A. D. (1993) Density-Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 98(7): 5648-5652.
    • (1993) J. Chem. Phys , vol.98 , Issue.7 , pp. 5648-5652
    • Becke, A.D.1
  • 3
    • 0003305771 scopus 로고
    • Separation of Unsaturates by Complexing with Non-Aqueous Solutions of Cuprous Salts
    • Chap. 2, Li, N. N. and Calo, J. M. eds, New York: Dekker
    • Blytas, G. C. (1992) "Separation of Unsaturates by Complexing with Non-Aqueous Solutions of Cuprous Salts," Separation and Purification Technology, Chap. 2, Li, N. N. and Calo, J. M. eds., New York: Dekker.
    • (1992) Separation and Purification Technology
    • Blytas, G.C.1
  • 5
    • 36849115659 scopus 로고
    • Self-consistent Molecular Orbital Methods. IX. An Extended Gaussian-type Basis for Molecular Orbital Studies of Organic Molecules
    • Ditchfield, R., Hehre, W. J., & Pople, J. A. (1971) Self-consistent Molecular Orbital Methods. IX. An Extended Gaussian-type Basis for Molecular Orbital Studies of Organic Molecules. J. Chem. Phys. 54(2): 724-728.
    • (1971) J. Chem. Phys , vol.54 , Issue.2 , pp. 724-728
    • Ditchfield, R.1    Hehre, W.J.2    Pople, J.A.3
  • 6
    • 0037120917 scopus 로고    scopus 로고
    • How Electron Flow Controls the Thermochemistry of the Addition of Olefins to Nickel Dithiolenes: Predictions by Density Functional Theory
    • Fan, Y. B., & Hall, M. B. (2002) How Electron Flow Controls the Thermochemistry of the Addition of Olefins to Nickel Dithiolenes: Predictions by Density Functional Theory. J. Am. Chem. Soc. (Communication). 124(41): 12076-12077.
    • (2002) J. Am. Chem. Soc. (Communication) , vol.124 , Issue.41 , pp. 12076-12077
    • Fan, Y.B.1    Hall, M.B.2
  • 7
    • 84986513644 scopus 로고
    • A Combined Quantum Mechanical and Molecular Mechanical Potential for Molecular Dynamics Simulations
    • Field, M. J., Bash, P. A., & Karplus, M. (1990) A Combined Quantum Mechanical and Molecular Mechanical Potential for Molecular Dynamics Simulations. J. Comput. Chem. 11(6): 700-733.
    • (1990) J. Comput. Chem , vol.11 , Issue.6 , pp. 700-733
    • Field, M.J.1    Bash, P.A.2    Karplus, M.3
  • 8
    • 85032381289 scopus 로고    scopus 로고
    • Frisch, M. J., Trucks, G. W., Schlegel, H. B. et al. (2003) Gaussian 03, Revision B.05; Pittsburgh: Gaussian, Inc.
    • Frisch, M. J., Trucks, G. W., Schlegel, H. B. et al. (2003) Gaussian 03, Revision B.05; Pittsburgh: Gaussian, Inc.
  • 9
    • 0001367215 scopus 로고
    • Ab Initio Study of the Reactions between Methane and Hydroxyl, Hydrogen Atom, and Triplet Oxygen Atom
    • Gonzalez, C, McDouall, J. J. W, & Schlegel, H. B. (1990) Ab Initio Study of the Reactions between Methane and Hydroxyl, Hydrogen Atom, and Triplet Oxygen Atom. J. Phys. Chem. 94(19): 7467-7471.
    • (1990) J. Phys. Chem , vol.94 , Issue.19 , pp. 7467-7471
    • Gonzalez, C.1    McDouall, J.J.W.2    Schlegel, H.B.3
  • 10
    • 33750614386 scopus 로고
    • Reaction Path Following in Mass-weighted Internal Coordinates
    • Gonzalez, C, & Schlegel, H. B. (1990) Reaction Path Following in Mass-weighted Internal Coordinates. J. Phys. Chem. 94(14): 5523-5527.
    • (1990) J. Phys. Chem , vol.94 , Issue.14 , pp. 5523-5527
    • Gonzalez, C.1    Schlegel, H.B.2
  • 12
    • 0000710006 scopus 로고
    • Moeller-Plesset Study of the H4CO Potential Energy Surface
    • Harding, L. B., Schlegel, H. B., Krishnan, R., & Pople, J. A. (1980) Moeller-Plesset Study of the H4CO Potential Energy Surface. J. Phys. Chem. 84(25): 3394-3401.
    • (1980) J. Phys. Chem , vol.84 , Issue.25 , pp. 3394-3401
    • Harding, L.B.1    Schlegel, H.B.2    Krishnan, R.3    Pople, J.A.4
  • 13
    • 33745770836 scopus 로고
    • Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for the Transition Metal Atoms Sc to Hg
    • Hay, P. J., and Wadt, W. R. (1985) Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for the Transition Metal Atoms Sc to Hg. J. Chem. Phys. 82(1): 270-283.
    • (1985) J. Chem. Phys , vol.82 , Issue.1 , pp. 270-283
    • Hay, P.J.1    Wadt, W.R.2
  • 14
    • 33748545144 scopus 로고
    • A Influence of Polarization Functions on MO Hydrogenation Energies
    • Hariharan, P. C.; Pople, J. A. (1973) A Influence of Polarization Functions on MO Hydrogenation Energies. Theor. Chim. Acta. 28(3): 213-222.
    • (1973) Theor. Chim. Acta , vol.28 , Issue.3 , pp. 213-222
    • Hariharan, P.C.1    Pople, J.A.2
  • 15
    • 0000812163 scopus 로고
    • Accuracy of AH, Equilibrium Geometries by Single Determinant Molecular Orbital Theory
    • Hariharan, P. C., & Pople, J. A. (1974) Accuracy of AH, Equilibrium Geometries by Single Determinant Molecular Orbital Theory. Mol. Phys. 27(1): 209-215.
    • (1974) Mol. Phys , vol.27 , Issue.1 , pp. 209-215
    • Hariharan, P.C.1    Pople, J.A.2
  • 16
    • 0347170005 scopus 로고
    • Self-consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
    • Hehre, W. J., Ditchfield, R., & Pople, J. A. (1972) Self-consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules. J. Chem. Phys. 56(5): 2257-2261.
    • (1972) J. Chem. Phys , vol.56 , Issue.5 , pp. 2257-2261
    • Hehre, W.J.1    Ditchfield, R.2    Pople, J.A.3
  • 17
    • 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. (1988) Development of the Colle-Salvetti Correlation- energy Formula into a Functional of the Electron Density. Phys. ReV. B. 37(2): 785-789.
    • (1988) Phys. ReV. B , vol.37 , Issue.2 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 18
    • 0020798935 scopus 로고
    • Synthesis of Inequivalently Bridged Cyclopentadienyl Dimers of Molybdenum and a Comparison of Their Reactivities with Unsaturated Molecules and with Hydrogen
    • McKenna, M., Wright, L. L., Miller, D. J., Tanner, L., Haltiwanger, R. C., & DuBois, M. R. (1983) Synthesis of Inequivalently Bridged Cyclopentadienyl Dimers of Molybdenum and a Comparison of Their Reactivities with Unsaturated Molecules and with Hydrogen. J. Am. Chem. Soc. 105(16): 5329-5337.
    • (1983) J. Am. Chem. Soc , vol.105 , Issue.16 , pp. 5329-5337
    • McKenna, M.1    Wright, L.L.2    Miller, D.J.3    Tanner, L.4    Haltiwanger, R.C.5    DuBois, M.R.6
  • 19
    • 0001045769 scopus 로고    scopus 로고
    • Murata, T., Mizobe, Y., Gao, H., Ishii, Y., Wakabayashi, T., Nakano, F., Tanase, T., Yano, S., & Hidai, M. (1994) Syntheses of Mixed-metal Sulfide Cubane-type Clusters with the Novel PdMo3S4 Core and Reactivities of the Unique Tetrahedral Pd Site Surrounded by Sulfide Ligands toward Alkenes, CO, tBuNC, and Alkynes. J. Am. Chem. Soc. 116(8): 3389-3398.
    • Murata, T., Mizobe, Y., Gao, H., Ishii, Y., Wakabayashi, T., Nakano, F., Tanase, T., Yano, S., & Hidai, M. (1994) Syntheses of Mixed-metal Sulfide Cubane-type Clusters with the Novel PdMo3S4 Core and Reactivities of the Unique Tetrahedral Pd Site Surrounded by Sulfide Ligands toward Alkenes, CO, tBuNC, and Alkynes. J. Am. Chem. Soc. 116(8): 3389-3398.
  • 20
    • 0343791148 scopus 로고
    • Electric Moments of Molecules in Liquids
    • Onsager, L. (1938) Electric Moments of Molecules in Liquids. J. Am. Chem. Soc. 58(8): 1486-1493.
    • (1938) J. Am. Chem. Soc , vol.58 , Issue.8 , pp. 1486-1493
    • Onsager, L.1
  • 21
    • 33947483721 scopus 로고
    • Preparation, Reactions, and Structure of Bisdithio-a-diketone Complexes of Nickel, Palladium, and Platinum
    • Schrauzer, G. N., & Mayweg, V. P. (1965) Preparation, Reactions, and Structure of Bisdithio-a-diketone Complexes of Nickel, Palladium, and Platinum. J. Am. Chem. Soc. 87(7): 1483-1489.
    • (1965) J. Am. Chem. Soc , vol.87 , Issue.7 , pp. 1483-1489
    • Schrauzer, G.N.1    Mayweg, V.P.2
  • 22
    • 0000000373 scopus 로고
    • Charge Distribution and Nucleophilic Reactivity in Sulfur Ligand Chelates. Dialkyl Derivatives of Nickel(II), Palladium(II), and Platinum(II) Bis(cis ethylenedithiolates)
    • Schrauzer, G. N., & Rabinowitz, H. N. (1968) Charge Distribution and Nucleophilic Reactivity in Sulfur Ligand Chelates. Dialkyl Derivatives of Nickel(II), Palladium(II), and Platinum(II) Bis(cis ethylenedithiolates). J. Am. Chem. Soc. 90(16): 4297-4302.
    • (1968) J. Am. Chem. Soc , vol.90 , Issue.16 , pp. 4297-4302
    • Schrauzer, G.N.1    Rabinowitz, H.N.2
  • 23
    • 0001049196 scopus 로고    scopus 로고
    • Schrauzer, G. N., Ho, R. K. Y., and Murillo, R. P. (1970) Structure, Alkylation, and Macrocyclic Derivatives of Bicyclo[2.2.1]hepta-2,5-diene Adducts of Metal Dithienes. J. Am. Chem. Soc. 92(11): 3508-3509.
    • Schrauzer, G. N., Ho, R. K. Y., and Murillo, R. P. (1970) Structure, Alkylation, and Macrocyclic Derivatives of Bicyclo[2.2.1]hepta-2,5-diene Adducts of Metal Dithienes. J. Am. Chem. Soc. 92(11): 3508-3509.
  • 25
    • 0000816275 scopus 로고    scopus 로고
    • Shibahara, T, Sakane, G, Maeyama, M, Kobashi, H, Yamamoto, T, & Watase, T, 1996) Uptake of Ethylene by Sulfur-bridged Cubane-type Molybdenum/Tungsten-nickel clusters [M3NiS4(H 2O)10]4, M3, Mo3, Mo2W, MoW2, W3, Syntheses, Structures and 1H NMR spectra. Inorg. Chim. Acta. 2512, 207-225
    • 1H NMR spectra. Inorg. Chim. Acta. 251(2): 207-225.
  • 26
    • 0000759343 scopus 로고    scopus 로고
    • Electrochemistry, Stability, and Alkene Complexation Chemistry of Copper (I) Triflate in Aqueous Solution. Potential for Use in Electrochemically Modulated Complexation-Based Separation Processes
    • Suzuki, T., Nobel, R. D., & Koval, C. A. (1997) Electrochemistry, Stability, and Alkene Complexation Chemistry of Copper (I) Triflate in Aqueous Solution. Potential for Use in Electrochemically Modulated Complexation-Based Separation Processes. Inorg. Chem. 36(2): 136-140.
    • (1997) Inorg. Chem , vol.36 , Issue.2 , pp. 136-140
    • Suzuki, T.1    Nobel, R.D.2    Koval, C.A.3
  • 27
    • 0006073669 scopus 로고
    • Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for Main Group Elements Na to Bi
    • Wadt, W. R., & Hay, P. J. (1985) Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for Main Group Elements Na to Bi. J. Chem. Phys. 82(1): 284-298.
    • (1985) J. Chem. Phys , vol.82 , Issue.1 , pp. 284-298
    • Wadt, W.R.1    Hay, P.J.2
  • 28
    • 85032365215 scopus 로고    scopus 로고
    • Wang, K, & Stiefel, E. I, 2000) Use of Metal Dithiolene Complexes in Selective Olefin Recovery Law760, United States Patent, US6120692
    • Wang, K., & Stiefel, E. I. (2000) Use of Metal Dithiolene Complexes in Selective Olefin Recovery (Law760). United States Patent, US6120692.
  • 29
    • 0035808582 scopus 로고    scopus 로고
    • Wang, K., & Stiefel, E. I. Toward (2001) Separation and Purification of Olefins Using Dithiolene Complexes: An Electrochemical Approach. Science. 291: 106-109.
    • Wang, K., & Stiefel, E. I. Toward (2001) Separation and Purification of Olefins Using Dithiolene Complexes: An Electrochemical Approach. Science. 291: 106-109.
  • 30
    • 1542752101 scopus 로고
    • Rotational Barriers. 1. 1,2-Dihaloethanes
    • Wiberg, K. B., Murcko, M. A., (1987) Rotational Barriers. 1. 1,2-Dihaloethanes. J. Phys. Chem. 91(13): 3616-3620.
    • (1987) J. Phys. Chem , vol.91 , Issue.13 , pp. 3616-3620
    • Wiberg, K.B.1    Murcko, M.A.2
  • 31
    • 33751155589 scopus 로고
    • Solvent Effects on 1,2-Dihaloethane Gauche/Trans Ratios
    • Wiberg, K. B., Keith, T. A., Frisch, M. J., & Murcko, M., (1995) Solvent Effects on 1,2-Dihaloethane Gauche/Trans Ratios. J. Phys. Chem. 99(22): 9072-9079.
    • (1995) J. Phys. Chem , vol.99 , Issue.22 , pp. 9072-9079
    • Wiberg, K.B.1    Keith, T.A.2    Frisch, M.J.3    Murcko, M.4
  • 32
    • 33947295297 scopus 로고
    • Oxidative Cycloaddition of Metal Dithiolenes to Olefins. Synthesis and Characterization of Norbornadiene-bis-cis-(1,2- perfluoro-methylethene-1,2- dithiolato) nickel
    • Wing, R. M., Gerald C., Tustin, G. C., & Okamura, W. H. (1970) Oxidative Cycloaddition of Metal Dithiolenes to Olefins. Synthesis and Characterization of Norbornadiene-bis-cis-(1,2- perfluoro-methylethene-1,2- dithiolato) nickel. J. Am. Chem. Soc. 92(7): 1935-1939.
    • (1970) J. Am. Chem. Soc , vol.92 , Issue.7 , pp. 1935-1939
    • Wing, R.M.1    Gerald, C.2    Tustin, G.C.3    Okamura, W.H.4
  • 33
    • 0000835218 scopus 로고
    • Solvent Effects. 2. Medium Effect on the Structure, Energy, Charge Density, and Vibrational Frequencies of Sulfamic Acid
    • Wong, M. W., Wiberg, K. B., & Frisch, M. J. (1992) Solvent Effects. 2. Medium Effect on the Structure, Energy, Charge Density, and Vibrational Frequencies of Sulfamic Acid. J. Am. Chem. Soc. 114(2): 523-529.
    • (1992) J. Am. Chem. Soc , vol.114 , Issue.2 , pp. 523-529
    • Wong, M.W.1    Wiberg, K.B.2    Frisch, M.J.3


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