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230 related items for PubMed ID: 19941318

  • 1. Difluorobenzenes revisited: an experimental and theoretical study of spin-spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene.
    Alkorta I, Blanco F, Del Bene JE, Elguero J, Hernández-Folgado L, Jimeno ML.
    Magn Reson Chem; 2010 Jan; 48(1):68-73. PubMed ID: 19941318
    [Abstract] [Full Text] [Related]

  • 2. A systematic comparison of second-order polarization propagator approximation and equation-of-motion coupled cluster singles and doubles C-C, C-N, N-N, C-H, and N-H spin-spin coupling constants.
    Del Bene JE, Alkorta I, Elguero J.
    J Phys Chem A; 2009 Nov 12; 113(45):12411-20. PubMed ID: 19462958
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  • 3. A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes.
    Del Bene JE, Alkorta I, Elguero J.
    J Chem Theory Comput; 2008 Jun 12; 4(6):967-73. PubMed ID: 26621237
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  • 5. Resolving an apparent discrepancy between theory and experiment: spin-spin coupling constants for FCCF.
    Del Bene JE, Provasi PF, Alkorta I, Elguero J.
    Magn Reson Chem; 2008 Nov 12; 46(11):1003-6. PubMed ID: 18792421
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  • 6. Probing (1)J(C-F) and (n)J(F-F) spin-spin coupling constants for fluoroazines: an ab initio theoretical investigation.
    Del Bene JE, Alkorta I, Elguero J.
    J Phys Chem A; 2010 Feb 25; 114(7):2637-43. PubMed ID: 20112975
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  • 9. An ab initio study of 15N-11B spin-spin coupling constants for borazine and selected derivatives.
    Del Bene JE, Elguero J, Alkorta I, Yañez M, Mó O.
    J Phys Chem A; 2006 Aug 17; 110(32):9959-66. PubMed ID: 16898700
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  • 10. Stereochemical dependence of NMR geminal spin-spin coupling constants.
    Contreras RH, Provasi PF, dos Santos FP, Tormena CF.
    Magn Reson Chem; 2009 Feb 17; 47(2):113-20. PubMed ID: 18991325
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  • 13. Experimental, SOPPA(CCSD), and DFT analysis of substitutent effects on NMR 1JCF coupling constants in fluorobenzene derivatives.
    Vilcachagua JD, Ducati LC, Rittner R, Contreras RH, Tormena CF.
    J Phys Chem A; 2011 Feb 24; 115(7):1272-9. PubMed ID: 21280628
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  • 14. Nonempirical calculations of the one-bond (29)Si-(13)C spin-spin coupling constants taking into account relativistic and solvent corrections.
    Rusakova IL, Rusakov YY, Krivdin LB.
    Magn Reson Chem; 2014 Aug 24; 52(8):413-21. PubMed ID: 24796525
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  • 15. On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds.
    Jessen LM, Sauer SPA.
    J Chem Phys; 2024 Feb 14; 160(6):. PubMed ID: 38341775
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  • 16. Complexes with N-H(+)-P hydrogen bonds: structures, binding energies, and spin-spin coupling constants.
    Del Bene JE.
    J Phys Chem A; 2007 Jun 28; 111(25):5509-14. PubMed ID: 17539616
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  • 17. Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 8--monocycloalkanes.
    Sauer SP, Krivdin LB.
    Magn Reson Chem; 2004 Aug 28; 42(8):671-86. PubMed ID: 15248255
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  • 18. (19)F-(19)F and (19)F-(1)H spin-spin coupling constants in cyclic FH polymers (FH)(n), n=2-6.
    Del Bene JE, Elguero J.
    Solid State Nucl Magn Reson; 2008 Aug 28; 34(1-2):86-92. PubMed ID: 17996427
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  • 19. One-bond spin-spin coupling constants of X-1H proton donors in complexes with X-H-Y hydrogen bonds, for X = 13C, 15N, 17O, and 19F: predictions, comparisons, and relationships among 1J X-H, 1K X-H, and X-H distances.
    Del Bene JE, Elguero J.
    J Am Chem Soc; 2004 Dec 01; 126(47):15624-31. PubMed ID: 15563193
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  • 20. A computational study of 2J(HH)(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods.
    Alkorta I, Provasi PF, Aucar GA, Elguero J.
    Magn Reson Chem; 2008 Apr 01; 46(4):356-61. PubMed ID: 18273860
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