Theoretical analysis of interactions affecting 1J (CH) NMR couplings in an sp3 hybridized carbon atom. Part 1. The exo-anomeric effect in 3-methoxy-1,2,4,5-tetroxane
It is studied how much and under which conditions the anomeric effect affects a 1J(CH) coupling constant. 3-Methoxy-1,2,4,5-tetroxane and related compounds are chosen as model systems. With the polarization propagator formalism the 1J(C3H) coupling is decomposed into contributions originated in diff...
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1995
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| LEADER | 05644caa a22006017a 4500 | ||
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| 001 | PAPER-18976 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204093806.0 | ||
| 008 | 190411s1995 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0006480793 | |
| 030 | |a THEOD | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Peruchena, N.M. | |
| 245 | 1 | 0 | |a Theoretical analysis of interactions affecting 1J (CH) NMR couplings in an sp3 hybridized carbon atom. Part 1. The exo-anomeric effect in 3-methoxy-1,2,4,5-tetroxane |
| 260 | |c 1995 | ||
| 270 | 1 | 0 | |m Contreras, R.H.; Departamento de Fisica, Facultatd de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1., 1428 Buenos Aires, Argentina |
| 504 | |a Perlin, Casu, (1969) Tetrahedron Lett., p. 292 | ||
| 504 | |a Gil, Philipsborn, Effect of electron lone-pairs on nuclear spin-spin coupling constants (1989) Magnetic Resonance in Chemistry, 27, p. 409 | ||
| 504 | |a Contreras, Aucar, Giribet, Ruiz de Azúa, Cavasotto, Krivdin, (1990) J. Mol. Struct. (Theochem), 210, p. 175 | ||
| 504 | |a Diz, Giribet, de Azúa, Contreras, The use of localized molecular orbitals and the polarization propagator to identify transmission mechanisms in nuclear spin-spin couplings (1990) International Journal of Quantum Chemistry, 37, p. 663 | ||
| 504 | |a Krivdin, Zinchenko, Shcherbakov, Kalabin, Contreras, Tufró, de Azúa, Giribet, (1989) J. Magn. Reson., 84, p. 1 | ||
| 504 | |a Krivdin, Zinchenko, Kalabin, Facelli, Tufró, Contreras, Denisov, Mamatyuk, (1992) J. Chem. Soc., Faraday Trans., 88, p. 2459 | ||
| 504 | |a Biekofsky, Pomilio, Contreras, (1990) J. Mol. Struct. (Theochem), 210, p. 211 | ||
| 504 | |a Wolfe, Pinto, Varma, Leung, The Perlin Effect: bond lengths, bond strengths, and the origins of stereoelectronic effects upon one-bond C–H coupling constants (1990) Canadian Journal of Chemistry, 68, p. 1051 | ||
| 504 | |a Hansen, (1981) Prog. NMR Spectrosc., 14, p. 175 | ||
| 504 | |a Contreras, Facelli, (1993) Ann. Rep. NMR Spectrosc., 27, p. 255 | ||
| 504 | |a Deslongchamps, (1983) Stereoelectronic Effects in Organic Chemistry, , Pergamon, New York | ||
| 504 | |a Chiang, Butler, Kuczkowski, The synthesis, X-ray structural analysis, and anomeric effect in trans-3,6-dimethoxy-1,2,4,5-tetroxane (1988) Journal of the Chemical Society, Chemical Communications, p. 465 | ||
| 504 | |a Kowalewski, (1977) Prog. NMR Spectrosc., 11, p. 1 | ||
| 504 | |a Kowalewski, (1982) Ann. Rep. NMR Spectrosc., 12, p. 81 | ||
| 504 | |a Contreras, de Azúa, Giribet, Ferraro, Diz, (1989) Nuevas Tendencias en Quimica Teórica, 2, p. 307. , Chapter 16, S. Fraga, CSIC, London | ||
| 504 | |a McConnell, (1956) J. Chem. Phys., 24, p. 460 | ||
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| 504 | |a Stewart, (1983) mopac, Program 455, , version 6.0, Quantum Chemistry Program Exchange, Indiana University, Madrid | ||
| 504 | |a Kirby, (1983) Anomeric Effect and Related Stereoelectronic Effects at Oxygen, , Springer, Bloomington. IN | ||
| 504 | |a Rao, Rossi, (1988) Tetrahedron Lett., 29, p. 5621 | ||
| 504 | |a Bock, Wiebe, A Study of 13CH Coupling Constants in Pentopyranoses and Some of their Derivatives. (1975) Acta Chemica Scandinavica, 29, p. 258 | ||
| 504 | |a Contreras, de Azúa, Giribet, Aucar, Lobayan, (1993) J. Mol. Struct. (Theochem), 284, p. 249 | ||
| 504 | |a Mann, (1987) NMR and the Periodic Table, p. 87. , Chapter 4, R.K. Harris, B.E. Mann, Academic Press, Berlin | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a It is studied how much and under which conditions the anomeric effect affects a 1J(CH) coupling constant. 3-Methoxy-1,2,4,5-tetroxane and related compounds are chosen as model systems. With the polarization propagator formalism the 1J(C3H) coupling is decomposed into contributions originated in different occupied and vacant localized molecular orbitals representing, respectively, bonds or lone pairs, and antibonding orbitals. It is found that, for a highly polar C-H bond, the anomeric effect increases the s character of its antibonding orbital, giving a large 1J(CH) coupling. Under these circumstances, the value of this coupling departs notably from the commonly accepted proportionality between onebond J(CH) couplings and the s character of its C-H bond. © 1995 Elsevier Science B.V. All rights reserved. |l eng | |
| 593 | |a Area de Fisocoquimica, Facultad de Cieneias Exactas y Naturales y Agrimensura. Vniversidad Nacional del Nordeste, 3400 Corrientes, Argentina | ||
| 593 | |a Departamento de Fisica, Facultatd de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1., 1428 Buenos Aires, Argentina | ||
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 773 | 0 | |d 1995 |g v. 338 |h pp. 25-30 |k n. 1-3 |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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| 856 | 4 | 0 | |u https://doi.org/10.1016/0166-1280(94)04045-T |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_01661280_v338_n1-3_p25_Peruchena |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v338_n1-3_p25_Peruchena |y Registro en la Biblioteca Digital |
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