Brief account of nonrelativistic theory of NMR parameters
This chapter describes briefly chemical shifts (or nuclear magnetic shielding constants) and indirect spin-spin coupling constants. They are well known as powerful tools for studying several molecular properties which are very important in different branches of the broad field of molecular sciences....
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Elsevier B.V.
2013
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| 100 | 1 | |a Contreras, Rubén Horacio | |
| 245 | 1 | 0 | |a Brief account of nonrelativistic theory of NMR parameters |
| 260 | |b Elsevier B.V. |c 2013 | ||
| 270 | 1 | 0 | |m Contreras, R.H.; Physics Department, Faculty of Exact and Natural Sciences, University of Buenos Aires and IFIBAArgentina |
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| 504 | |a Della, E.W., Lochert, I.J., Peralta, J.E., Contreras, R.H., Theoretical and experimental study of 13C SCSs in 1-X-biciclo[1.1.1]pentanes (2000) Magn Reson Chem, 38, p. 395 | ||
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| 504 | |a Kamieńska-Trela, K., One-bond 13C-13C spin-spin coupling constants (1995) Annu Rep NMR Spectrosc, 39, p. 131 | ||
| 504 | |a De Kowalewski, D.G., Contreras, R.H., Díez, E., Esteban, A., NMR J(C,C) scalar coupling analysis of the effects of substituents on the keto-enol tautomeric equilibrium in 2-OH-n-X-pyridines. An experimental and DFT study (2004) Mol Phys, 102, p. 2607 | ||
| 504 | |a Fiflt, M.J., Sojka, S.A., Wolfe, R.A., Hojnicki, D.S., A Chemical shift addtivity method for the prediction of fluorine-19 chemical shifts in fluoroaromatic compounds (1989) J. Org. Chem., 54, p. 3019 | ||
| 504 | |a Experimental (2011), 115, pp. 7762-7768. , SOPPA(CCSD) and DFT Analysis of Substitutent Effects on NMR 1JCF Coupling Constants in Fluorobenzene Derivatives. Janaina Dantas Vilcachagua, Lucas C. Ducati, Roberto Rittner, Rubén H. Contreras and Cláudio F. Tormena, Journal of Physical Chemistry A; Ramsey, N.F., Electron coupled interactions between nuclear spins in molecules (1953) Phys Rev, 91, p. 303 | ||
| 504 | |a Soncini, A., Lazzeretti, P., Nuclear spin-spin coupling density functions and the Fermi hole (2003) J Chem Phys, 119, p. 1343 | ||
| 504 | |a 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. 4030 | ||
| 504 | |a Gakh, Y.G., Gakh, A.A., Gronenborn, A.M., Fluorine as an NMR probe for structural studies of chemical and biological systems (2000) Magn Reson Chem, 38, p. 551 | ||
| 504 | |a Contreras, R.H., Esteban, Á.L., Díez, 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, p. 485 | ||
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| 504 | |a 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 | ||
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| 504 | |a Baerends, E.J., Autschbach, J., Bd́erces, A., Bickelhaupt, F.M., Bo, C., Boerrigter, P.M., (2012), http://www.scm.com, ADF 2006.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, ADF computation chemistry package; Sagawara, T., Kawada, Y., Katoh, M., Iwamura, H., Oxygen-17 nuclear magnetic resonance. III (1979) Bull Chem Soc Jpn, 52, p. 3391 | ||
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| 504 | |a Gribble, G.W., Keavy, D.J., Olson, E.R., Rae, I.D., Staffa, A., Herr, T.E., Fluorine deshielding in the proximity of a methyl group. An experimental and theoretical study (1991) Magn Reson Chem, 29, p. 422 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a This chapter describes briefly chemical shifts (or nuclear magnetic shielding constants) and indirect spin-spin coupling constants. They are well known as powerful tools for studying several molecular properties which are very important in different branches of the broad field of molecular sciences. The present description is oriented to an interdisciplinary audience and therefore it is expected that it can be followed for readers without strong backgrounds either in mathematics or physics. After a short revision of basic concepts, a qualitative method devised to extract information on electronic molecular structures is described. This aim is achieved employing this qualitative method for relating such parameters known in different series of compounds with several common chemical interactions. Since both types of NMR parameters present second-rank tensor properties, it is discussed how such property is affected in molecules measured in isotropic phase. Anybody with mathematical and physical background would answer immediately, "in isotropic phase is only observed one-third of the respective tensor trace." However, in molecules that trace depends on the relative orientation of the Principal Axes System and bonds associated to the atom whose nuclear magnetic shielding is studied, or to the straight line connecting a pair of coupled nuclei. To describe these effects in this chapter is coined the expression "the geometric effect" to identify them. The same expression is also employed in Chapters 8 and 10Chapter 8Chapter 10. A list of exercises and appropriate references are included at the end of this chapter. © 2013 Elsevier B.V. |l eng | |
| 593 | |a Physics Department, Faculty of Exact and Natural Sciences, University of Buenos Aires and IFIBA, Argentina | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, and IFIBA, CONICET, Ciudad Universitaria, Pabellón 1 (C1428EHA), Buenos Aires, Argentina | ||
| 593 | |a Dpto. de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Buenos Aires, Argentina | ||
| 593 | |a Physics Department, Natural and Exact Science Faculty, Northeastern University of Argentina and IMIT Institute, CONICET-UNNE, Corrientes, Argentina | ||
| 690 | 1 | 0 | |a CHEMICAL INTERACTIONS |
| 690 | 1 | 0 | |a CHEMICAL SHIFTS |
| 690 | 1 | 0 | |a COUPLING CONSTANTS |
| 690 | 1 | 0 | |a PP-RPA QUALITATIVE MODEL |
| 690 | 1 | 0 | |a SUBSTITUENT EFFECTS |
| 700 | 1 | |a Ferraro, Marta Beatriz | |
| 700 | 1 | |a Ruiz de Azúa, M.C. | |
| 700 | 1 | |a Aucar, G.A. | |
| 773 | 0 | |d Elsevier B.V., 2013 |g v. 3 |h pp. 9-39 |k n. 1 |p Sci. Technol. At. Mol. Condens. Matter Biol. Syst. |x 18754023 |t Science and Technology of Atomic, Molecular, Condensed Matter and Biological Systems | |
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