메뉴 건너뛰기




Volumn 118, Issue 12, 2014, Pages 2316-2331

Indirect "no-bond" 31P⋯31P spin-spin couplings in P, P -[3]ferrocenophanes: Insights from solid-state NMR spectroscopy and DFT calculations

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; COUPLINGS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHOSPHORUS; SOLID STATE PHYSICS;

EID: 84897455659     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp500172b     Document Type: Article
Times cited : (15)

References (79)
  • 5
    • 84857813426 scopus 로고    scopus 로고
    • New Insights into Frustrated Lewis Pairs: Structural Investigations of Intramolecular Phosphane-Borane Adducts by Using Modern Solid-State NMR Techniques and DFT Calculations
    • Wiegand, T.; Eckert, H.; Ekkert, O.; Fröhlich, R.; Kehr, G.; Erker, G.; Grimme, S. New Insights into Frustrated Lewis Pairs: Structural Investigations of Intramolecular Phosphane-Borane Adducts by Using Modern Solid-State NMR Techniques and DFT Calculations J. Am. Chem. Soc. 2012, 134, 4236-4249
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 4236-4249
    • Wiegand, T.1    Eckert, H.2    Ekkert, O.3    Fröhlich, R.4    Kehr, G.5    Erker, G.6    Grimme, S.7
  • 6
    • 3142686612 scopus 로고    scopus 로고
    • Principles of Spin-Echo Modulation by J-Couplings in Magic-Angle-Spinning Solid-State NMR
    • Duma, L.; Lai, W. C.; Carravetta, M.; Emsley, L.; Brown, S. P.; Levitt, M. H. Principles of Spin-Echo Modulation by J-Couplings in Magic-Angle-Spinning Solid-State NMR ChemPhysChem 2004, 5, 815-833
    • (2004) ChemPhysChem , vol.5 , pp. 815-833
    • Duma, L.1    Lai, W.C.2    Carravetta, M.3    Emsley, L.4    Brown, S.P.5    Levitt, M.H.6
  • 7
    • 0001228293 scopus 로고    scopus 로고
    • R Sequences for the Scalar-coupling Mediated Homonuclear Correlation Spectroscopy under Fast Magic-Angle Spinning
    • Chan, J. C. C.; Brunklaus, G. R Sequences for the Scalar-coupling Mediated Homonuclear Correlation Spectroscopy Under Fast Magic-Angle Spinning Chem. Phys. Lett. 2001, 349, 104-112
    • (2001) Chem. Phys. Lett. , vol.349 , pp. 104-112
    • Chan, J.C.C.1    Brunklaus, G.2
  • 8
    • 0033485482 scopus 로고    scopus 로고
    • Through-Bond Carbon-Carbon Connectivities in Disordered Solids by NMR
    • Lesage, A.; Bardet, M.; Emsley, L. Through-Bond Carbon-Carbon Connectivities in Disordered Solids by NMR J. Am. Chem. Soc. 1999, 121, 10987-10993
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 10987-10993
    • Lesage, A.1    Bardet, M.2    Emsley, L.3
  • 9
    • 0344743344 scopus 로고    scopus 로고
    • Rapid-Pulsing Artifact-Free Double-Quantum-Filtered Homonuclear Spectroscopy: The 2D-INADEQUATE Experiment Revisited
    • Bourdonneau, M.; Ancian, B. Rapid-Pulsing Artifact-Free Double-Quantum-Filtered Homonuclear Spectroscopy: The 2D-INADEQUATE Experiment Revisited J. Magn. Reson. 1998, 132, 316-327
    • (1998) J. Magn. Reson. , vol.132 , pp. 316-327
    • Bourdonneau, M.1    Ancian, B.2
  • 10
    • 0030883873 scopus 로고    scopus 로고
    • Determination of Through-Bond Carbon-Carbon Connectivities in Solid-State NMR Using the INADEQUATE Experiment
    • Lesage, A.; Auger, C.; Caldarelli, S.; Emsley, L. Determination of Through-Bond Carbon-Carbon Connectivities in Solid-State NMR Using the INADEQUATE Experiment J. Am. Chem. Soc. 1997, 119, 7867-7868
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 7867-7868
    • Lesage, A.1    Auger, C.2    Caldarelli, S.3    Emsley, L.4
  • 11
    • 36549061910 scopus 로고    scopus 로고
    • A First Principles Theory of Nuclear Magnetic Resonance J-coupling in Solid-state Systems
    • Joyce, S. A.; Yates, J. R.; Pickard, C. J.; Mauri, F. A First Principles Theory of Nuclear Magnetic Resonance J-coupling in Solid-state Systems J. Chem. Phys. 2007, 127, 204107
    • (2007) J. Chem. Phys. , vol.127 , pp. 204107
    • Joyce, S.A.1    Yates, J.R.2    Pickard, C.J.3    Mauri, F.4
  • 12
    • 52449105696 scopus 로고    scopus 로고
    • Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State
    • Joyce, S. A.; Yates, J. R.; Pickard, C. J.; Brown, S. P. Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State J. Am. Chem. Soc. 2008, 130, 12663-12670
    • (2008) J. Am. Chem. Soc. , vol.130 , pp. 12663-12670
    • Joyce, S.A.1    Yates, J.R.2    Pickard, C.J.3    Brown, S.P.4
  • 14
    • 84869158498 scopus 로고    scopus 로고
    • First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View
    • Bonhomme, C. First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View Chem. Rev. 2012, 112, 5733-5779
    • (2012) Chem. Rev. , vol.112 , pp. 5733-5779
    • Bonhomme, C.1
  • 17
    • 38049074289 scopus 로고    scopus 로고
    • 31P Spin-spin Couplings in Ferrocenyl Tetraphosphine Coordination Complexes: Improvement in the Determination of the Distance Dependence of JPP Constants
    • 31P Spin-spin Couplings in Ferrocenyl Tetraphosphine Coordination Complexes: Improvement in the Determination of the Distance Dependence of JPP Constants J. Organomet. Chem. 2008, 693, 574-578
    • (2008) J. Organomet. Chem. , vol.693 , pp. 574-578
    • Hierso, J.-C.1    Evrard, D.2    Lucas, D.3    Richard, P.4    Cattey, H.5    Hanquet, B.6    Meunier, P.7
  • 18
    • 79960926746 scopus 로고    scopus 로고
    • Through-Space J(P,P) and J(P,F) Spin-Spin Coupling in C1-Symmetric Biaryl Diphosphanes
    • Bonnafoux, L.; Ernst, L.; Leroux, F. R.; Colobert, F. Through-Space J(P,P) and J(P,F) Spin-Spin Coupling in C1-Symmetric Biaryl Diphosphanes Eur. J. Inorg. Chem. 2011, 2011, 3387-3397
    • (2011) Eur. J. Inorg. Chem. , vol.2011 , pp. 3387-3397
    • Bonnafoux, L.1    Ernst, L.2    Leroux, F.R.3    Colobert, F.4
  • 19
    • 68949156369 scopus 로고    scopus 로고
    • "through-space" Nuclear Spin-spin Couplings in Ferrocenyl Polyphosphanes and Diphosphino Cavitands: A New Way of Gathering Structural Information in Constrained P(III) Ligands by NMR
    • Hierso, J.-C.; Armspach, D.; Matt, D. "Through-space" Nuclear Spin-spin Couplings in Ferrocenyl Polyphosphanes and Diphosphino Cavitands: A New Way of Gathering Structural Information in Constrained P(III) Ligands by NMR C. R. Chim. 2009, 12, 1002-1013
    • (2009) C. R. Chim. , vol.12 , pp. 1002-1013
    • Hierso, J.-C.1    Armspach, D.2    Matt, D.3
  • 22
    • 84855687550 scopus 로고    scopus 로고
    • Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms
    • Draèínský, M.; Jansa, P.; Bouø, P. Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms Chem.-Eur. J. 2012, 18, 981-986
    • (2012) Chem.-Eur. J. , vol.18 , pp. 981-986
    • Draèínský, M.1    Jansa, P.2    Bouø, P.3
  • 24
    • 11144353919 scopus 로고    scopus 로고
    • Cadmium(II) and Nickel(II) Complexes of Benziporphyrins. A Study of Weak Intramolecular Metal-Arene Interactions
    • Steȩpieñ, M.; Latos-Graz̀yñski, L.; Szterenberg, L.; Panek, J.; Latajka, Z. Cadmium(II) and Nickel(II) Complexes of Benziporphyrins. A Study of Weak Intramolecular Metal-Arene Interactions J. Am. Chem. Soc. 2004, 126, 4566-4580
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 4566-4580
    • Steȩpieñ, M.1    Latos-Graz̀yñski, L.2    Szterenberg, L.3    Panek, J.4    Latajka, Z.5
  • 25
    • 0001014541 scopus 로고
    • Theory Regarding the Role of Lone-pair Interactions in Through-space Fluorine-fluorine Nuclear Spin-spin Coupling
    • Mallory, F. B. Theory Regarding the Role of Lone-pair Interactions in Through-space Fluorine-fluorine Nuclear Spin-spin Coupling J. Am. Chem. Soc. 1973, 95, 7747-52
    • (1973) J. Am. Chem. Soc. , vol.95 , pp. 7747-7752
    • Mallory, F.B.1
  • 26
    • 0034600286 scopus 로고    scopus 로고
    • Nuclear Spin-Spin Coupling via Nonbonded Interactions. 8.1 the Distance Dependence of Through-Space Fluorine-Fluorine Coupling
    • Mallory, F. B. Nuclear Spin-Spin Coupling via Nonbonded Interactions. 8.1 The Distance Dependence of Through-Space Fluorine-Fluorine Coupling J. Am. Chem. Soc. 2000, 122, 4108-4116
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 4108-4116
    • Mallory, F.B.1
  • 27
    • 0037045313 scopus 로고    scopus 로고
    • Ab Initio Characterization of Through-space Indirect Nuclear Spin-spin Coupling Tensors for Fluorine-X (X = F, C, H) Spin Pairs
    • Bryce, D. L.; Wasylishen, R. E. Ab Initio Characterization of Through-space Indirect Nuclear Spin-spin Coupling Tensors for Fluorine-X (X = F, C, H) Spin Pairs J. Mol. Struct. 2002, 602-603, 463-472
    • (2002) J. Mol. Struct. , vol.602-603 , pp. 463-472
    • Bryce, D.L.1    Wasylishen, R.E.2
  • 28
    • 80052089476 scopus 로고    scopus 로고
    • Illumination of the Effect of the Overlap of Lone-pairs on Indirect Nuclear Spin-spin Coupling Constants
    • Malkina, O. L.; Kristkova, A.; Malkin, E.; Komorovsky, S.; Malkin, V. G. Illumination of the Effect of the Overlap of Lone-pairs on Indirect Nuclear Spin-spin Coupling Constants Phys. Chem. Chem. Phys. 2011, 13, 16015-16021
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 16015-16021
    • Malkina, O.L.1    Kristkova, A.2    Malkin, E.3    Komorovsky, S.4    Malkin, V.G.5
  • 30
    • 73849133170 scopus 로고    scopus 로고
    • Synthesis and Characterization of [3]Ferrocenophane-derived P, P-Chelate Ligand Gold Complexes Featuring an Aurophilic Interaction
    • Lübbe, G.; Nilewski, C.; Kehr, G.; Fröhlich, R.; Erker, G. Synthesis and Characterization of [3]Ferrocenophane-derived P, P-Chelate Ligand Gold Complexes Featuring an Aurophilic Interaction Z. Naturforsch. 2009, 64b, 1413-1422
    • (2009) Z. Naturforsch. , vol.64 , pp. 1413-1422
    • Lübbe, G.1    Nilewski, C.2    Kehr, G.3    Fröhlich, R.4    Erker, G.5
  • 31
    • 79953891356 scopus 로고    scopus 로고
    • Structural Variety and Stereochemical Features of Bis(diphenylphosphinyl) [3]ferrocenophane Gold(I) Complexes
    • Lübbe, G.; Fröhlich, R.; Kehr, G.; Erker, G. Structural Variety and Stereochemical Features of Bis(diphenylphosphinyl)[3]ferrocenophane Gold(I) Complexes Inorg. Chim. Acta 2011, 369, 223-230
    • (2011) Inorg. Chim. Acta , vol.369 , pp. 223-230
    • Lübbe, G.1    Fröhlich, R.2    Kehr, G.3    Erker, G.4
  • 32
    • 18744381552 scopus 로고    scopus 로고
    • Preparation of Enantiomerically Pure [3]Ferrocenophane-Based Chelate Bis-Phosphane Ligands and Their Use in Asymmetric Alternating Carbon Monoxide/Propene Copolymerization
    • Liptau, P.; Tebben, L.; Kehr, G.; Fröhlich, R.; Erker, G.; Hollmann, F.; Rieger, B. Preparation of Enantiomerically Pure [3]Ferrocenophane-Based Chelate Bis-Phosphane Ligands and Their Use in Asymmetric Alternating Carbon Monoxide/Propene Copolymerization Eur. J. Org. Chem. 2005, 2005, 1909-1918
    • (2005) Eur. J. Org. Chem. , vol.2005 , pp. 1909-1918
    • Liptau, P.1    Tebben, L.2    Kehr, G.3    Fröhlich, R.4    Erker, G.5    Hollmann, F.6    Rieger, B.7
  • 33
    • 0038601518 scopus 로고    scopus 로고
    • Formation of a Chelate Bis(phosphino)[3]ferrocenophane Ligand and Its Use in Palladium-Catalyzed Alternating CO/Ethene Copolymerization
    • Liptau, P.; Seki, T.; Kehr, G.; Abele, A.; Fröhlich, R.; Erker, G.; Grimme, S. Formation of a Chelate Bis(phosphino)[3]ferrocenophane Ligand and Its Use in Palladium-Catalyzed Alternating CO/Ethene Copolymerization Organometallics 2003, 22, 2226-2232
    • (2003) Organometallics , vol.22 , pp. 2226-2232
    • Liptau, P.1    Seki, T.2    Kehr, G.3    Abele, A.4    Fröhlich, R.5    Erker, G.6    Grimme, S.7
  • 34
    • 84897426154 scopus 로고    scopus 로고
    • Ferrocenes in Frustrated Lewis Pair Chemistry
    • In; John Wiley & Sons, Ltd: New York.
    • Kehr, G.; Erker, G. Ferrocenes in Frustrated Lewis Pair Chemistry. In PATAI'S Chemistry of Functional Groups; John Wiley & Sons, Ltd: New York, 2009.
    • (2009) PATAI'S Chemistry of Functional Groups
    • Kehr, G.1    Erker, G.2
  • 35
    • 80053231125 scopus 로고    scopus 로고
    • Frustrated Lewis Pairs: Reactions with Dihydrogen and Other "small Molecules"
    • Erker, G. Frustrated Lewis Pairs: Reactions with Dihydrogen and Other "Small Molecules" C. R. Chim. 2011, 14, 831-841
    • (2011) C. R. Chim. , vol.14 , pp. 831-841
    • Erker, G.1
  • 36
    • 0001060695 scopus 로고
    • Ferrocenasymmetrie, 2. Mitt.: Die relative Konfiguration von optisch aktiven α-disubstituierten Ferrocenderivaten
    • The stereochemical notation is according to the original Schlögl proposal for planary-chiral ferrocene derivatives: Schlögl, K.; Fried, M.; Falk, H. Ferrocenasymmetrie, 2. Mitt.: Die relative Konfiguration von optisch aktiven α-disubstituierten Ferrocenderivaten Monatsh. Chem. 1964, 95, 598-599
    • (1964) Monatsh. Chem. , vol.95 , pp. 598-599
    • Schlögl, K.1    Fried, M.2    Falk, H.3
  • 37
    • 0000507038 scopus 로고
    • Stereochemie von Metallocenen
    • Schlögl, K. Stereochemie von Metallocenen Fortschr. Chem. Forsch. 1966, 6, 479-514
    • (1966) Fortschr. Chem. Forsch. , vol.6 , pp. 479-514
    • Schlögl, K.1
  • 38
    • 33748669297 scopus 로고    scopus 로고
    • The Bite Angle Makes the Difference: A Practical Ligand Parameter for Diphosphine Ligands
    • Dierkes, P.; van Leuwen, P.W.N.M. The Bite Angle Makes the Difference: a Practical Ligand Parameter for Diphosphine Ligands J. Chem. Soc., Dalton Trans. 1999, 1519-1530
    • (1999) J. Chem. Soc., Dalton Trans. , pp. 1519-1530
    • Dierkes, P.1    Van Leuwen, P.W.N.M.2
  • 39
    • 0003033055 scopus 로고
    • 1,8-Bis(diphenylphosphino)naphthalene: A Rigid Chelating, Diphosphine Analogue of Proton Sponge
    • Jackson, R. D.; James, S.; Orpen, A. G.; Pringle, P. G. 1,8-Bis(diphenylphosphino)naphthalene: A Rigid Chelating, Diphosphine Analogue of Proton Sponge J. Organomet. Chem. 1993, 458, C3-C4
    • (1993) J. Organomet. Chem. , vol.458
    • Jackson, R.D.1    James, S.2    Orpen, A.G.3    Pringle, P.G.4
  • 40
    • 0000321871 scopus 로고
    • Chemical Shift Correlation Spectroscopy in Rotating Solids: Radio Frequency-Driven Dipolar Recoupling and Longitudinal Exchange
    • Bennett, A. E.; Griffin, R. G.; Ok, J. H.; Vega, S. Chemical Shift Correlation Spectroscopy in Rotating Solids: Radio Frequency-Driven Dipolar Recoupling and Longitudinal Exchange J. Chem. Phys. 1992, 96, 8624-8627
    • (1992) J. Chem. Phys. , vol.96 , pp. 8624-8627
    • Bennett, A.E.1    Griffin, R.G.2    Ok, J.H.3    Vega, S.4
  • 43
    • 84855400690 scopus 로고    scopus 로고
    • BaBa-xy16: Robust and Broadband Homonuclear DQ Recoupling for Applications in Rigid and Soft Solids up to the Highest MAS Frequencies
    • Saalwächter, K.; Lange, F.; Matyjaszewski, K.; Huang, C.-F.; Graf, R. BaBa-xy16: Robust and Broadband Homonuclear DQ Recoupling for Applications in Rigid and Soft Solids up to the Highest MAS Frequencies J. Magn. Reson. 2011, 212, 204-215
    • (2011) J. Magn. Reson. , vol.212 , pp. 204-215
    • Saalwächter, K.1    Lange, F.2    Matyjaszewski, K.3    Huang, C.-F.4    Graf, R.5
  • 44
    • 0041327067 scopus 로고    scopus 로고
    • Symmetry Principles for the Design of Radiofrequency Pulse Sequences in the Nuclear Magnetic Resonance of Rotating Solids
    • Carravetta, M.; Edén, M.; Zhao, X.; Brinkmann, A.; Levitt, M. H. Symmetry Principles for the Design of Radiofrequency Pulse Sequences in the Nuclear Magnetic Resonance of Rotating Solids Chem. Phys. Lett. 2000, 321, 205-215
    • (2000) Chem. Phys. Lett. , vol.321 , pp. 205-215
    • Carravetta, M.1    Edén, M.2    Zhao, X.3    Brinkmann, A.4    Levitt, M.H.5
  • 45
    • 0032001899 scopus 로고    scopus 로고
    • Broadband Dipolar Recoupling in the Nuclear Magnetic Resonance of Rotating Solids: A Compensated C7 Pulse Sequence
    • Hohwy, M.; Jakobsen, H. J.; Edén, M.; Levitt, M. H.; Nielsen, N. C. Broadband Dipolar Recoupling in the Nuclear Magnetic Resonance of Rotating Solids: A Compensated C7 Pulse Sequence J. Chem. Phys. 1998, 108, 2686-2694
    • (1998) J. Chem. Phys. , vol.108 , pp. 2686-2694
    • Hohwy, M.1    Jakobsen, H.J.2    Edén, M.3    Levitt, M.H.4    Nielsen, N.C.5
  • 46
    • 33646377400 scopus 로고    scopus 로고
    • Effective Dipolar Couplings Determined by Dipolar Dephasing of Double-quantum Coherences
    • Schmedt auf der Günne, J. Effective Dipolar Couplings Determined by Dipolar Dephasing of Double-quantum Coherences J. Magn. Reson. 2006, 180, 186-196
    • (2006) J. Magn. Reson. , vol.180 , pp. 186-196
    • Schmedt Auf Der Günne, J.1
  • 47
    • 84877247888 scopus 로고    scopus 로고
    • DQ-DRENAR: A New NMR Technique to Measure Site-resolved Magnetic Dipole-dipole Interactions in Multispin-1/2 Systems: Theory and Validation on Crystalline Phosphates
    • Ren, J.; Eckert, H. DQ-DRENAR: A New NMR Technique to Measure Site-resolved Magnetic Dipole-dipole Interactions in Multispin-1/2 Systems: Theory and Validation on Crystalline Phosphates J. Chem. Phys. 2013, 138, 164201
    • (2013) J. Chem. Phys. , vol.138 , pp. 164201
    • Ren, J.1    Eckert, H.2
  • 48
    • 84870997736 scopus 로고    scopus 로고
    • A Homonuclear Rotational Echo Double-Resonance Method for Measuring Site-Resolved Distance Distributions in I=1/2 Spin Pairs, Clusters, and Multispin Systems
    • Ren, J.; Eckert, H. A Homonuclear Rotational Echo Double-Resonance Method for Measuring Site-Resolved Distance Distributions in I=1/2 Spin Pairs, Clusters, and Multispin Systems Angew. Chem., Int. Ed. 2012, 51, 12888-12891
    • (2012) Angew. Chem., Int. Ed. , vol.51 , pp. 12888-12891
    • Ren, J.1    Eckert, H.2
  • 49
    • 45149145322 scopus 로고
    • Rotational-Echo Double-Resonance NMR
    • Gullion, T.; Schaefer, J. Rotational-Echo Double-Resonance NMR J. Magn. Reson. 1989, 81, 196-201
    • (1989) J. Magn. Reson. , vol.81 , pp. 196-201
    • Gullion, T.1    Schaefer, J.2
  • 52
    • 0034571935 scopus 로고    scopus 로고
    • SIMPSON: A General Simulation Program for Solid-State NMR Spectroscopy
    • Bak, M.; Rasmussen, J. T.; Nielsen, N. C. SIMPSON: A General Simulation Program for Solid-State NMR Spectroscopy J. Magn. Reson. 2000, 147, 296-330
    • (2000) J. Magn. Reson. , vol.147 , pp. 296-330
    • Bak, M.1    Rasmussen, J.T.2    Nielsen, N.C.3
  • 53
    • 0001552551 scopus 로고    scopus 로고
    • REPULSION, A Novel Approach to Efficient Powder Averaging in Solid-State NMR
    • Bak, M.; Nielsen, N. C. REPULSION, A Novel Approach to Efficient Powder Averaging in Solid-State NMR J. Magn. Reson. 1997, 125, 132-139
    • (1997) J. Magn. Reson. , vol.125 , pp. 132-139
    • Bak, M.1    Nielsen, N.C.2
  • 55
    • 0041006449 scopus 로고    scopus 로고
    • version 6.0/6.3, Universität Karlsruhe: Karlsruhe, Germany.
    • Ahlrichs, R.; Furche, F.; Hättig, C. TURBOMOLE, version 6.0/6.3, Universität Karlsruhe: Karlsruhe, Germany, 2009.
    • (2009) TURBOMOLE
    • Ahlrichs, R.1    Furche, F.2    Hättig, C.3
  • 56
    • 4243539377 scopus 로고
    • Electronic Structure Calculations on Workstation Computers: The Program System Turbomole
    • Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Electronic Structure Calculations on Workstation Computers: The Program System Turbomole Chem. Phys. Lett. 1989, 162, 165-169
    • (1989) Chem. Phys. Lett. , vol.162 , pp. 165-169
    • Ahlrichs, R.1    Bär, M.2    Häser, M.3    Horn, H.4    Kölmel, C.5
  • 58
    • 7944235964 scopus 로고    scopus 로고
    • Vrije Universiteit: Amsterdam, The Netherlands.
    • ADF2012, SCM, Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands; http://www.scm.com.
    • ADF2012, SCM, Theoretical Chemistry
  • 61
    • 0242593713 scopus 로고    scopus 로고
    • Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
    • Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids Phys. Rev. Lett. 2003, 91, 146401
    • (2003) Phys. Rev. Lett. , vol.91 , pp. 146401
    • Tao, J.1    Perdew, J.P.2    Staroverov, V.N.3    Scuseria, G.E.4
  • 62
    • 77951680464 scopus 로고    scopus 로고
    • A Consistent and Accurate ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
    • Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104
    • (2010) J. Chem. Phys. , vol.132 , pp. 154104
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 63
    • 26244461462 scopus 로고    scopus 로고
    • Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy
    • Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297-3305
    • Weigend, F.1    Ahlrichs, R.2
  • 64
    • 4243402296 scopus 로고
    • Efficient Molecular Numerical Integration Schemes
    • Treutler, O.; Ahlrichs, R. Efficient Molecular Numerical Integration Schemes J. Chem. Phys. 1995, 102, 346-354
    • (1995) J. Chem. Phys. , vol.102 , pp. 346-354
    • Treutler, O.1    Ahlrichs, R.2
  • 66
    • 0031285825 scopus 로고    scopus 로고
    • Auxiliary Basis Sets for Main Row Atoms and Transition Metals and Their Use to Approximate Coulomb Potentials
    • Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Auxiliary Basis Sets for Main Row Atoms and Transition Metals and Their Use to Approximate Coulomb Potentials Theor. Chim. Acta 1997, 97, 119-124
    • (1997) Theor. Chim. Acta , vol.97 , pp. 119-124
    • Eichkorn, K.1    Weigend, F.2    Treutler, O.3    Ahlrichs, R.4
  • 67
    • 40749094858 scopus 로고
    • Self-consistent Perturbation Theory of Diamagnetism
    • Ditchfield, R. Self-consistent Perturbation Theory of Diamagnetism Mol. Phys. 1974, 27, 789-807
    • (1974) Mol. Phys. , vol.27 , pp. 789-807
    • Ditchfield, R.1
  • 68
    • 0039209924 scopus 로고
    • Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr
    • Schäfer, A.; Huber, C.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr J. Chem. Phys. 1994, 100, 5829-5835
    • (1994) J. Chem. Phys. , vol.100 , pp. 5829-5835
    • Schäfer, A.1    Huber, C.2    Ahlrichs, R.3
  • 69
    • 0034228753 scopus 로고    scopus 로고
    • Nuclear Spin-Spin Coupling Constants from Regular Approximate Relativistic Density Functional Calculations. I. Formalism and Scalar Relativistic Results for Heavy Metal Compounds
    • Autschbach, J.; Ziegler, T. Nuclear Spin-Spin Coupling Constants from Regular Approximate Relativistic Density Functional Calculations. I. Formalism and Scalar Relativistic Results for Heavy Metal Compounds J. Chem. Phys. 2000, 113, 936-947
    • (2000) J. Chem. Phys. , vol.113 , pp. 936-947
    • Autschbach, J.1    Ziegler, T.2
  • 70
    • 0034498924 scopus 로고    scopus 로고
    • Nuclear Spin-spin Coupling Constants from Regular Approximate Relativistic Density Functional Calculations. II. Spin-orbit Coupling Effects and Anisotropies
    • Autschbach, J.; Ziegler, T. Nuclear Spin-spin Coupling Constants From Regular Approximate Relativistic Density Functional Calculations. II. Spin-orbit Coupling Effects and Anisotropies J. Chem. Phys. 2000, 113, 9410-9418
    • (2000) J. Chem. Phys. , vol.113 , pp. 9410-9418
    • Autschbach, J.1    Ziegler, T.2
  • 71
    • 0000369356 scopus 로고    scopus 로고
    • NMR Spin-Spin Coupling Constants from Density Functional Theory with Slater-Type Basis Functions
    • Dickson, R. M.; Ziegler, T. NMR Spin-Spin Coupling Constants from Density Functional Theory with Slater-Type Basis Functions J. Phys. Chem. 1996, 100, 5286-5290
    • (1996) J. Phys. Chem. , vol.100 , pp. 5286-5290
    • Dickson, R.M.1    Ziegler, T.2
  • 72
    • 0000819301 scopus 로고    scopus 로고
    • A Density Functional Study of Nuclear Magnetic Resonance Spin-spin Coupling Constants in Transition-metal Systems
    • Khandogin, J.; Ziegler, T. A Density Functional Study of Nuclear Magnetic Resonance Spin-spin Coupling Constants in Transition-metal Systems Spectrochim. Acta, Part A 1999, 55, 607-624
    • (1999) Spectrochim. Acta, Part A , vol.55 , pp. 607-624
    • Khandogin, J.1    Ziegler, T.2
  • 73
    • 4243553426 scopus 로고
    • Density-functional Exchange-energy Approximation with Correct Asymptotic Behavior
    • Becke, A. D. Density-functional Exchange-energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 74
    • 4043083704 scopus 로고
    • Erratum: Density-functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas
    • Perdew, J. P. Erratum: Density-functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas Phys. Rev. B 1986, 34, 7406
    • (1986) Phys. Rev. B , vol.34 , pp. 7406
    • Perdew, J.P.1
  • 75
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 76
    • 4944232881 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Phys. Rev. Lett. 1997, 78, 1396-1396
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 1396-1396
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 77
    • 3042691933 scopus 로고
    • Canonical Configurational Interaction Procedure
    • Foster, J. M.; Boys, S. F. Canonical Configurational Interaction Procedure Rev. Mod. Phys. 1960, 32, 300-302
    • (1960) Rev. Mod. Phys. , vol.32 , pp. 300-302
    • Foster, J.M.1    Boys, S.F.2
  • 78
    • 0034645615 scopus 로고    scopus 로고
    • Computation of Through-Space 19F-19F Scalar Couplings via Density Functional Theory
    • Arnold, W. D.; Mao, J.; Sun, H.; Oldfield, E. Computation of Through-Space 19F-19F Scalar Couplings via Density Functional Theory J. Am. Chem. Soc. 2000, 122, 12164-12168
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 12164-12168
    • Arnold, W.D.1    Mao, J.2    Sun, H.3    Oldfield, E.4
  • 79
    • 45449122377 scopus 로고
    • Long-range Behavior of the Off-diagonal Fock Matrix Elements of Localized Molecular Orbitals
    • Pipek, J. Long-range Behavior of the Off-diagonal Fock Matrix Elements of Localized Molecular Orbitals Chem. Phys. Lett. 1988, 143, 293-298
    • (1988) Chem. Phys. Lett. , vol.143 , pp. 293-298
    • Pipek, J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.