A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts
Proton magnetic shielding constants are divided into different contributions using the IPPP technique (inner projections of the polarization propagator). Total magnetic shielding constants are calculated within the CHF-INDO-GIAO approach (coupled-Hartree-Fock-INDO-gauge-invariant atomic orbitals). I...
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1987
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| LEADER | 07908caa a22008177a 4500 | ||
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| 001 | PAPER-832 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204095057.0 | ||
| 008 | 190411s1987 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0040481595 | |
| 030 | |a CMPHC | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Ferraro, M.B. | |
| 245 | 1 | 2 | |a A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts |
| 260 | |c 1987 | ||
| 270 | 1 | 0 | |m De Kowalewski, D.G.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires, Argentina |
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| 504 | |a Contreras, Ferraro, de Kowalewski, Díaz, Proton deshielding by spatial proximity: An experimental and theoretical study forortho-substituted anisoles (1985) Magnetic Resonance in Chemistry, 23, p. 296 | ||
| 504 | |a Contreras, Natiello, Scuseria, (1985) Magn. Reson Rev., 9 | ||
| 504 | |a Ferraro, Natiello, Contreras, The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression (1986) International Journal of Quantum Chemistry, 30, p. 77 | ||
| 504 | |a Kutzelnigg, Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities (1980) Israel Journal of Chemistry, 19, p. 193 | ||
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a Proton magnetic shielding constants are divided into different contributions using the IPPP technique (inner projections of the polarization propagator). Total magnetic shielding constants are calculated within the CHF-INDO-GIAO approach (coupled-Hartree-Fock-INDO-gauge-invariant atomic orbitals). In order to compare the electric field and magnetic anisotropy effects of neighbouring groups, two model compounds were chosen, namely, ethyl cyanoformate, I, and ethylformate, II, which show to frozen and unequally populated rotamers each at room temperature. Their proton spectra were measured and the difference in shielding of methylene protons in each pair of rotamers was theoretically analysed with the abovementioned technique. The experimental difference in chemical shifts is quantitatively reproduced with the present analysis. © 1987. |l eng | |
| 536 | |a Detalles de la financiación: National Council for Scientific Research | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: Grants form the Argentine National Research Council (CONICET) are gratefully acknowledged. The computational time provided by CTCS and IBM Argentina are also acknowledged. | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires, Argentina | ||
| 593 | |a Departamento de Química y Física, Universidad Nacional de Río Cuarto, 5800 Rio Cuarto, Cordoba, Argentina | ||
| 700 | 1 | |a De Kowalewski, D.G. | |
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 700 | 1 | |a Ortiz, F.S. | |
| 773 | 0 | |d 1987 |g v. 118 |h pp. 325-332 |k n. 3 |p Chem. Phys. |x 03010104 |w (AR-BaUEN)CENRE-4155 |t Chemical Physics | |
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| 856 | 4 | 0 | |u https://doi.org/10.1016/0301-0104(87)85067-X |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_03010104_v118_n3_p325_Ferraro |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v118_n3_p325_Ferraro |y Registro en la Biblioteca Digital |
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| 999 | |c 61785 | ||