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Referencias:

• Kreutz, Z., Micura, R., (2008) Modified Nucleosides in Biochemistry, Biotechnology and Medicine, p. 3. , Herdewijn, P. Wiley VCH Verlag GmbH & Co, KGaA: Weinheim, Germany, Chapter 1
• Mallory, F.B., Mallory, C.W., Butler, K.E., Lewis, M.B., Xia, A.Q., Luzik Jr., E.D., Fredenburgh, L.E., Chirlian, L.E., Nuclear spin-spin coupling via nonbonded interactions. 8. The distance dependence of through-space fluorine-Fluorine coupling (2000) Journal of the American Chemical Society, 122 (17), pp. 4108-4116. , DOI 10.1021/ja993032z
• Castillo, N., Matta, C.F., Boyd, R.J., Fluorine -Fluorine spin -Spin coupling constants in aromatic compounds: Correlations with the delocalization index and with the internuclear separation (2005) Journal of Chemical Information and Modeling, 45 (2), pp. 354-359. , DOI 10.1021/ci0497051
• Peralta, J.E., Barone, V., Contreras, R.H., Zaccari, D.G., Snyder, J.P., Through-bond and through-space JFF spin-spin coupling in peridifluoronaphthalenes: Accurate DFT evaluation of the four contributions (2001) Journal of the American Chemical Society, 123 (37), pp. 9162-9163. , DOI 10.1021/ja011164y
• Ramsey, N.F., Electron Coupled Interactions between Nuclear Spins in Molecules (1953) Phys. Rev., 91, pp. 303-307
• Ducati, L.C., Contreras, R.H., Tormena, C.F., Unexpected Geometrical Effects on Paramagnetic Spin-Orbit and Spin-Dipolar 2 J FF Couplings (2012) J. Phys. Chem. A, 116, pp. 4030-4933
• Contreras, R.H., Llorente, T., Pagola, G.I., Bustamante, M.G., Pasqualini, E.E., Melo, J.I., Tormena, C.F., Qualitative Study of Substituent Effects on NMR 15N and 17O Chemical Shifts (2009) J. Phys. Chem. A, 113, pp. 9874-9880
• Vilcachagua, J.D., Ducati, L.C., Rittner, R., Contreras, R.H., Tormena, C.F., Experimental, SOPPA(CCSD) and DFT Analysis of Substitutent Effects on NMR 1JCF Coupling Constants in Fluorobenzene Derivatives (2011) J. Phys. Chem. A, 115, pp. 7762-7768
• Contreras, R.H., Ferraro, M.B., Ruiz De Azùa, M.C., Aucar, G.A., Brief Account of Non-relativistic Theory of NMR Parameters (2013) High Resolution NMR Spectroscopy: Understanding Molecules and Their Electronic Structures, p. 9. , Contreras, R. H. Elsevier: Oxford, U.K. Chapter 2
• Frisch, M.J., (2010) Gaussian 09, , Revision B.01; Gaussian, Inc. Wallingford, CT
• Becke, A.D., Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior (1988) Phys. Rev. A, 38, pp. 3098-3100
• Becke, A.D., Density-Functional Termochemistry. III. the Role of Exact Exchange (1993) J. Chem. Phys., 98, pp. 5648-5652
• Lee, T., Yang, W.T., Parr, R.G., Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density (1988) Phys. Rev. B, 37, pp. 785-789
• Barone, V., (1996) Recent Advances in Density Functional Methods, Part i, , Chong, D. P. World Scientific Publishing Co. Singapore
• Baerends, E.J., ADF 2006.01.SCM Theoretical Chemistry, , http://www.SCM.com, Vrije Universiteir: Amsterdam. The Netherlands
• Glendening, E.D., Badenhoop, J.K., Reed, A.E., Carpenter, J.E., Bohmann, J.A., Morales, C.M., Weinhold, F., (2009) NBO 5.9, , http://www.chem.wisc.edu/-nbo5/, Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, Program as implemented in the Gaussian 09 package
• Reed, A.E., Curtis, L.A., Weinhold, F., Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint (1988) Chem. Rev., 88, p. 899
• Weinhold, F., (1998) Encyclopedia of Computational Chemistry, 3, p. 1792. , Schleyer, P. v. R. Wiley: New York
• Anizelli, P.R., Favaro, D.C., Contreras, R.H., Tormena, C.F., Effect of Electronic Interactions on NMR 1 J CF and 2 J CF Couplings in Cis and Trans 4-t -butyl-2-fluorocyclohexanones and their Alcohol Derivatives (2011) J. Phys. Chem. A, 115, pp. 5684-5692
• Ligabue, A., Sauer, S.P.A., Lazzeretti, P., Gauge Invariant Calculations of Nuclear Magnetic Shielding Constants Using the Continuous Transformation of the Origin of the Current Density Approach. II. Density Functional and Coupled Cluster Theory (2007) J. Chem. Phys., 126, pp. 154111-154124
• Pelloni, S., Lazzeretti, P., On the Existence of a Natural Common Gauge Origin for the Calculation of Magnetic Properties of Atoms and Molecules via Gauge less Basis Set (2012) J. Chem. Phys., 136, pp. 164110-164119
• Ghiviriga, I., Zhang, L., Martinez, H., Contreras, R.H., Tormena, C.F., Nodin, L., Dolbier, Jr.W.R., 19F Chemical Shifts, Coupling Constants and Conformational Preferences in Monosubstituted Perfluoroparacyclophanes (2011) Magn. Reson. Chem., 49, pp. 93-105
• Contreras, R.H., Esteban, A.L., Dìez, E., Head, N.J., Della, E.W., Transmission Mechanisms of NMR Long-range J(13C, 19F) Scalar Couplings in 1-F,4-X-Cubanes. A DFT and Experimental Study (2006) Mol. Phys., 104, pp. 485-492
• 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, pp. 1044-1051
• Barfield, M., Chakrabarty, B., Long Range Proton Spin-Spin Coupling (1969) Chem. Rev., 69, pp. 757-778
• Kowalewski, J., Calculation of Nuclear Spin-spin Coupling Constants (1977) Prog. NMR. Spectrosc., 11, pp. 1-78
• Kamienska-Trela, K., Wòjcik, J., Application of 13C-13C Spin-spin Couplings in Structural Studies on Organic Compounds (2013) High Resolution NMR Spectroscopy: Understanding Molecules and Their Electronic Structures, p. 347. , Contreras, R. H. Elsevier: Oxford, U.K. Chapter 11

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