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319 related items for PubMed ID: 20353184

  • 1. Ab initio EOM-CCSD investigation of one-bond C-C, N-C, and N-N spin-spin coupling constants in fluoroazines.
    Del Bene JE, Alkorta I, Elguero J.
    J Phys Chem A; 2010 Apr 22; 114(15):5205-10. PubMed ID: 20353184
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  • 2. 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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  • 4. Structural and electronic effects on one-bond spin-spin coupling constants 1J(B-N), 1J(B-H), and 1J(B-F) for complexes of nitrogen bases with BH3 and its fluoro-substituted derivatives.
    Del Bene JE, Alkorta I, Elguero J, Mó O, Yáñez M.
    J Phys Chem A; 2010 Dec 09; 114(48):12775-9. PubMed ID: 21067128
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  • 5. Systematic ab initio study of 15N-15N and 15N-1H spin-spin coupling constants across N-H+-N hydrogen bonds: predicting N-N and N-H coupling constants and relating them to hydrogen bond type.
    Del Bene JE, Elguero J.
    J Phys Chem A; 2006 Jun 15; 110(23):7496-502. PubMed ID: 16759141
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  • 7. Characterizing complexes with F-Li...N, H-Li...N, and CH3Li...N lithium bonds: structures, binding energies, and spin-spin coupling constants.
    Del Bene JE, Alkorta I, Elguero J.
    J Phys Chem A; 2009 Sep 24; 113(38):10327-34. PubMed ID: 19719080
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  • 11. Structures, energies, and spin-spin coupling constants of methyl-substituted 1,3-diborata-2,4-diphosphoniocyclobutanes: four-member B-P-B-P rings B2P2(CH3)(n)H(8-n), with n = 0, 1, 2, 4.
    Del Bene JE, Alkorta I, Elguero J.
    J Phys Chem A; 2011 Sep 29; 115(38):10502-10. PubMed ID: 21895014
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  • 12. (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 Sep 29; 34(1-2):86-92. PubMed ID: 17996427
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  • 13. Characterizing hydrogen bonding and proton transfer in 2:1 FH:NH3 and FH:collidine complexes through one- and two-bond spin-spin coupling constants across hydrogen bonds.
    Del Bene JE, Elguero J.
    J Phys Chem A; 2005 Dec 01; 109(47):10759-69. PubMed ID: 16863125
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  • 14. Spin-spin coupling across intermolecular F-Cl...N halogen bonds.
    Del Bene JE, Alkorta I, Elguero J.
    J Phys Chem A; 2008 Aug 28; 112(34):7925-9. PubMed ID: 18680268
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  • 16. 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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  • 18. Structures, energies, and spin-spin coupling constants of fluoro-substituted 1,3-diborata-2,4-diphosphoniocyclobutanes: four-member B-P-B-P rings B2P2F(n)H(8-n) with n = 0, 1, 2, 4.
    Del Bene JE, Alkorta I, Elguero J.
    J Phys Chem A; 2011 May 05; 115(17):4511-20. PubMed ID: 21456565
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  • 19. 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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  • 20. An ab initio study of cooperative effects in ternary complexes X:CNH:Z with X, Z = CNH, FH, ClH, FCl, and HLi: structures, binding energies, and spin-spin coupling constants across intermolecular bonds.
    Del Bene JE, Alkorta I, Elguero J.
    Phys Chem Chem Phys; 2011 Aug 21; 13(31):13951-61. PubMed ID: 21647475
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