Registro:

Referencias:

• Contreras, R.H., Barone, V., Facelli, J.C., Peralta, J.E., Advances in theoretical and physical aspects of spin-spin coupling constants (2003) Ann Rep NMR Spectrosc, 51, p. 167
• Contreras, R.H., Peralta, J.E., Angular dependence of spin-spin couplings (2000) Prog NMR Spectrosc, 37, p. 321
• Karplus, M., Vicinal coupling in nuclear magnetic resonance (1963) J Am Chem Soc, 85, p. 2870
• Reed, A.E., Curtiss, L.A., Weinhold, F., Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint (1988) Chem Rev, 88, p. 899
• Weinhold, F., Ladis, E., (2005) Valency and bonding: a natural bond orbital donor-acceptor perspective, , Cambridge University Press, Cambridge
• Contreras, R.H., Gotelli, G., Ducati, L.C., Barbosa, T.M., Tormena, C.F., Analysis of canonical molecular orbitals to identify Fermi contact coupling pathways. 1. The through-space transmission by overlap of 31P lone-pairs (2010) J Phys Chem A, 114, p. 1044
• Glendening, E.D., Badenhoop, J.K., Reed, A.E., Carpenter, J.E., Bohmann, J.A., Morales, C.M., (2001) NBO 5.0, , Theoretical Chemistry Institute, University of Wisconsin, Madison
• Soncini, A., Lazzeretti, P., Nuclear spin-spin coupling density functions and the Fermi hole (2003) J Chem Phys, 119, p. 1343
• Bader, R.F.W., (1990) Atoms in molecules: a quantum theory, , Clarendor, Oxford
• Giribet, C.G., Ruiz de Azúa, M.C., Contreras, R.H., Lobayan de Bonczok, R., Aucar, G., Gómez, S., (1993) J Mol Struct, 300, p. 467
• Cremer, D., Gräfenstein, J., Calculation and analysis of NMR spin-spin coupling constants (2007) Phys Chem Chem Phys, 9, p. 2791
• Malkina, O.L., Malkin, V.G., Visualization of nuclear spin-spin coupling pathways by real space functions (2003) Angew Chem Int Ed, 42, p. 4335
• Dewar, M.J.S., Dougherty, R.C., (1975) The PMO theory of organic chemistry, , Plenum Press, New York
• Contreras, R.H., Esteban, A.L., Díez, E., Della, E.W., Lochert, I.J., Dos Santos, F.P., Experimental and theoretical study of hyperconjugative interaction effects on NMR 1JCH scalar couplings (2006) J Phys Chem A, 110, p. 4266
• Neto, A.C., Dos Santos, F.P., Contreras, R.H., Rittner, R., Tormena, C.F., Analysis of the electronic origin of the 1JCH spin-spin coupling trend in 1-X-cyclopropanes: experimental and DFT study (2008) J Phys Chem A, 112, p. 11956
• Wolf, S., Pinto, M.B., Varma, V., Leung, R.Y.N., The Perlin effect: bond lengths, bond strengths, and the origins of stereoelectronic effects upon one-bond C-H coupling constants (1990) Can J Chem, 68, p. 1051
• Hansen, P.E., Carbon-hydrogen spin-spin coupling constants (1981) Prog NMR Spectrosc, 14, p. 175
• Gil, V.N.S., Von Phylipsborn, W., Effect of electron lone-pairs on nuclear spin-spin coupling constants (1989) Magn Reson Chem, 27, p. 409
• Krivdin, L.B., Kalabin, G.A., Structural applications of one-bond carbon-carbon spin-spin coupling constants (1989) Prog NMR Spectrosc, 21, p. 293
• De Kimpe, N., Verhe, R., De Buyck, L., Schamp, N., The effect of heteroatom at the α-position of aldimines on the 1JC-H coupling constant at the sp2-carbon (1984) Can J Chem, 62, p. 1812
• Crépaux, D., Lehn, J.M., Dean, R.R., Nuclear spin-spin interactions. Part X. Absolute signs of geminal and vicinal nitrogen-proton coupling constants. Stereochemistry and medium effects on N, H couplings (1969) Mol Phys, 16, p. 225
• Ashe, A.J., Sharp, R.R., Tolan, J.W., The nuclear magnetic resonance spectra of phosphabenzene, arsabenzene, and stibabenzene (1976) J Am Chem Soc, 98, p. 5451
• Giribet, C.G., Vizioli, C.V., Ruiz de Azúa, M.C., Contreras, R.H., Dannenberg, J.J., Masunov, A., Proximity effects on nuclear spin-spin coupling constants. Part 2: the electric field effect on 1JCH couplings (1996) J Chem Soc Faraday Trans, 92, p. 3029
• Desiraju, G.R., Steiner, T., (1999) The weak hydrogen bond in structural chemistry and biology, , Oxford University Press, New York
• Masunov, A., Dannenberg, J.J., Contreras, R.H., C-H bond-shortening upon hydrogen bond formation: the influence of an electric field (2001) J Phys Chem A, 105, p. 4737
• De Kowalewski, D.G., Kowalewski, V.J., Peralta, J.E., Eskuche, G., Contreras, R.H., Esteban, A.L., Intramolecular electric field effect on a 1JCH NMR spin-spin coupling constant. An experimental and theoretical study (1999) Magn Reson Chem, 37, p. 227
• Bovey, F.A., Jelinski, L., Mirau, P.A., (1988) NMR spectroscopy, , Academic Press, New York
• Wrackmeyer, B., Tok, O.L., Hyperconjugation in trialkylboranes shown by indirect nuclear spin-spin coupling constants. Experimental data and density functional theory calculation (2005) Z Naturforsch, 60 b, p. 259
• Krivdin, L.B., Contreras, R.H., Recent advances in theoretical calculations of indirect spin-spin coupling constants (2007) Ann Rep NMR Spectrosc, 61, p. 133
• Krivdin, L.B., Zinchenko, S.V., Shcherbakov, V.V., Elovskii, S.N., Kalabin, G.A., Effect of the unshared electron pair of the oxygen atom on the direct 13C-13C spin-spin coupling constants in dibenzofuran (1987) Z Org Khim, 23, p. 1420
• Kalabin, G.A., Krivdin, L.B., Shcherbakov, V.V., Trofimov, B.A., Carbon-carbon coupling constants-a new guide in the stereochemistry of heteroatomic compounds (1986) J Mol Struct, 143, p. 569
• Barfield, M., Chakrabarty, B., Longe-range proton spin-spin coupling (1969) Chem Rev, 69, p. 757
• Wrackmeyer, B., Density functional theory (DFT) calculations of indirect nuclear spin-spin coupling constants 1J(31P,13C) in λ3-phosphaalkynes (2003) Z Naturforsch, 58 b, p. 1041
• Contreras, R.H., Ruiz de Azúa, M.C., Giribet, C.G., Aucar, G.A., Lobayan de Bonczok, R., Viewpoint 8: polarization propagator analysis of spin-spin coupling constants (1993) J Mol Struct (THEOCHEM), 284, p. 249
• Vilcachagua, J.D., Ducati, L.C., Rittner, R., Contreras, R.H., Tormena, C.F., Experimental, SOPPA(CCSD) and DFT analysis of substituent effects on NMR 1JCF coupling constants in fluorobenzene derivatives (2011) J Phys Chem A, 115, p. 7762
• Ducati, L.C., Contreras, R.H., Tormena, C.F., Unexpected geometrical effects on paramagnetic spin-orbit and spin-dipolar 2JFF couplings (2012) J Phys Chem A, 116, p. 4930
• Barone, V., Provasi, P.F., Peralta, J.E., Snyder, J.P., Sauer, S.P.A., Contreras, R.H., Substituent effects on scalar 2J(19F,19F) and 3J(19F,19F) NMR couplings: a comparison of SOPPA and DFT methods (2003) J Phys Chem A, 107, p. 4748
• Barfield, M., Grant, D.M., The dependence of geminal proton spin-spin coupling constants on electron delocalization in molecules (1961) J Am Chem Soc, 83, p. 4726
• Barfield, M., Grant, D.M., Valence-bond calculation of geminal spin-spin coupling constants in substituted methanes (1962) J Chem Phys, 36, p. 2054
• Barfield, M., Grant, D.M., The effect of hyperconjugation on the geminal spin-spin coupling constants (1963) J Am Chem Soc, 85, p. 1901
• Crépaux, D., Lehn, J.M., Dean, R.R., Nuclear spin-spin interactions. Part X. Absolute signs of geminal and vicinal nitrogen-proton coupling constants. Stereochemistry and medium effects on N,H couplings (1969) Mol Phys, 16, p. 225
• Lichter, R.L., Dorman, D.E., Wasylishen, R., Geometrical dependences of carbon-nitrogen coupling constants. Oximes (1974) J Am Chem Soc, 96, p. 930
• Contreras, R.H., Provasi, P.F., dos Santos, F.P., Tormena, C.F., Stereochemical dependence of NMR geminal spin-spin coupling constants (2009) Magn Reson Chem, 47, p. 113
• Marshall, J.L., (1983) Carbon-carbon and carbon-proton NMR couplings: applications to organic stereochemistry and conformational analysis, , Verlag Chemie, Deerfield, FL
• Martin, J.T., Norrby, P.O., Åkermark, B., Calculation of NMR observables from computed conformers as a tool of structure verification. Confirmation of the stereochemistry of trans-methyl 2,3-dimethyl-5-methoxy-2-cyclohexene-1-carboxylate (1993) J Org Chem, 58, p. 1400
• Hansen, P.E., Nuclear magnetic resonance spectroscopy of C C, C O, C N and N N double bonds (1989) The chemistry of doublebonded functional groups, p. 129. , Wiley, New York, Chapt. 3, S. Patai (Ed.)
• de Kowalewski, D.G., Kowalewski, V.J., Contreras, R.H., Diez, E., Esteban, A.L., Conformational effects on 13C NMR parameters in alkyl formates (1998) Magn Reson Chem, 36, p. 336
• Pérez, C., Suardíaz, R., Ortiz, P.J., Crespo-Otero, R., Bonetto, G.M., Gavín, J.A., On the unusual 2JC2-Hf coupling dependence on syn/anti CHO conformation in 5-X-furan-2-carboxaldehydes (2008) Magn Reson Chem, 46, p. 846
• Rae, I.D., Weigold, J.A., Contreras, R.H., Yamamoto, G., Signs of 19F-1H and 19F-13C spin-spin coupling constants mainly transmitted through-space (1992) Magn Reson Chem, 30, p. 1047
• King, R.B., Lee, T.W., Metal complexes of fluorophosphines. 10. Mononuclear and binuclear chromium, molybdenum and tungsten carbonyl derivatives of (alkylamino) bis(difluoro)phosphines (1982) Inorg Chem, 21, p. 319
• Johnson, T.R., Nixon, J.F., Phosphorus-fluorine chemistry. Part XVI. Phosphorus coupling constants, 2J(PMP') in ethylaminobisdifluorophosphine complexes of chromium, molybdenum and tungsten carbonyls (1969) J Chem Soc A, p. 2518
• Ebsworth, E.A.V., Rankin, D.W.H., Wright, J.G., Preparation and spectroscopic properties of amines containing germyl and difluorophosphino groups (1977) J Chem Soc Dalton Trans, p. 2348
• Ebsworth, E.A.V., Rankin, D.W.H., Wright, J.G., Preparation and chemical and spectroscopic properties of (disilylamino)difluorophosphine and bis(difluorophosphino)silylamine (1979) J Chem Soc Dalton Trans, p. 1065
• Rusakov, Y., Krivdin, L., Nosova, V., Kisin, A., Lakhtin, V., Structural trends of 29Si-1H spin-spin coupling constants across double bonds (2012) Magn Reson Chem, 50, p. 665
• Karplus, M., Vicinal proton coupling in nuclear magnetic resonance (1963) J Am Chem Soc, 85, p. 2870
• Haasnoot, C.A.G., de Leew, F.A.A.M., Altona, C., The relationship between proton-proton NMR coupling constants and substituent electronegativities. I: an empirical generalization of the Karplus equation (1980) Tetrahedron, 36, p. 2783
• Kurtkaya, S., Barone, V., Peralta, J.E., Contreras, R.H., Snyder, J.P., On the capriciousness of the FCCF Karplus curve (2002) J Am Chem Soc, 124, p. 9702
• Provasi, P.F., Sauer, S.P.A., On the angular dependence of the vicinal fluorine-fluorine coupling constant in 1,2-difluoroethane (2006) J Chem Theory Comput, 2, p. 1019
• Provasi, P.F., Aucar, G.A., Sauer, S.P.A., Large long-range F-F indirect spin-spin coupling constants. Prediction of measurable F-F couplings over a few nanometers (2004) J Phys Chem A, 108, p. 5393
• Hajdok, S., Conrad, J., Leutbecher, H., Strobel, S., Schleid, T., Beifuss, U., The laccase-catalyzed domino reaction between catechols and heterocyclic 1,3-dicarbonyls and the unambiguous structure elucidation of the products by NMR spectroscopy and X-ray crystal structure analysis (2009) J Org Chem, 74, p. 7230
• Barfield, M., Smith, W.B., Internal H-C-C angle dependence of vicinal 1H-1H coupling constants (1992) J Am Chem Soc, 114, p. 1574
• Smith, W.B., Barfield, M., Predictions of 3JHH near 180o-reparameterization of the sp3-sp3 equation (1993) Magn Reson Chem, 31, p. 696
• Favaro, D.C., Ducati, L.C., dos Santos, F.P., Contreras, R.H., Tormena, C.F., Stereochemical dependence of 3JCH coupling constants in 2-substituted 4-t-butyl-cyclohexanone and their alcohol derivatives (2011) J Phys Chem A, 115, p. 14539
• Dingley, A.J., Masse, J.E., Peterson, R.D., Barfield, M., Feigon, J., Grzesiek, S., Internucleotide scalar couplings across hydrogen bonds in Watson-Crick and Hoogsteen base pairs of a DNA triplex (1999) J Am Chem Soc, 121, p. 6019
• Pervushin, K., Ono, A., Fernandez, C., Szyperski, T., Kainosho, M., Wüthrich, K., NMR scalar couplings across Watson-crick base pair hydrogen bonds in DNA observed by transverse relaxation-optimized spectroscopy (1998) Proc Natl Acad Sci USA, 95, p. 14147
• Malkina, O.L., Malkin, V.G., Visualization of nuclear spin-spin coupling pathways by real-space functions (2003) Angew Chem Int Ed, 42, p. 4335
• Soncini, A., Lazzeretti, P., Critique of the multipath model for 1J(C, C) nuclear spin-spin coupling via electron current induced by 13C nuclear magnetic dipoles (2006) Chemphyschem, 7, p. 679
• Marek, R., Křístková, A., Maliňáková, K., Toušek, J., Marek, J., Hocek, M., Interpretation of indirect nuclear spin-spin couplings in isomers of adenine: novel approach to analyze coupling electron deformation density using localized molecular orbitals (2010) J Phys Chem A, 114, p. 6689
• Malkina, O.L., Křístková, A., Malkin, E., Komorovský, S., Malkin, V.G., Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin-spin coupling constants (2011) Phys Chem Chem Phys, 13, p. 16015
• Attimonelli, M., Sciacovelli, O., INDOR study of 1H-1H inter-ring couplings in naphthalene derivatives (1977) Org Magn Reson, 9, p. 601
• Olah, G.A., Shih, J.G., Krishnamurthy, V.V., Singh, B.P., Preparation and carbon-13 NMR spectroscopic study of fluoroadamantanes and diamantanes: study of carbon-13 and fluorine-19 NMR coupling constants (1984) J Am Chem Soc, 106, p. 4492
• Kennedy, J.D., Silicon, M.W., Germanium, tin and lead (1987) Multinuclear NMR, , Plenum Press, New York, J. Mason (Ed.)
• Del Bene, J.E., Alkorta, I., Elguero, J., Computed EOM-CCSD 19F-19F spin-spin coupling constants in small organic molecules (2003) Z Phys Chem, 217, p. 1565
• Barone, V., Provasi, P.F., Peralta, J.E., Snyder, J.P., Sauer, S.P.A., Contreras, R.H., Substituent effects on scalar 2J(19F,19F) and 3J(19F,19F) NMR couplings: a comparison of SOPPA and DFT methods (2003) J Phys Chem A, 107, p. 4748
• Sakamoto, Y., Ono, M., Proton-carbon coupling constants in quinolines (2012) J Mol Struct, 1013, p. 61

Citas:

---------- APA ----------

---------- CHICAGO ----------

---------- MLA ----------

---------- VANCOUVER ----------