Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality
A method designed to analyse transmission mechanisms of NMR indirect spin-spin coupling constants based on the use of localized molecular orbitals and inner-projections of the polarization propagator at the RPA level has been implemented within an ab initio approach. Former semi-empirical versions o...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
Elsevier
1998
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 06832caa a22007697a 4500 | ||
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| 001 | PAPER-19805 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204093209.0 | ||
| 008 | 190411s1998 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0000179144 | |
| 030 | |a THEOD | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Ruiz De Azúa, M.C. | |
| 245 | 1 | 0 | |a Ab initio IPPP-CLOPPA approach to perform bond contribution analysis of NMR coupling constants: 1J(NH) in NH3 as a function of pyramidality |
| 260 | |b Elsevier |c 1998 | ||
| 270 | 1 | 0 | |m Contreras, R.H.; Dpto. de Física, Facultad de Cs. Exactas y Naturales, Cdad. Universitaria, Pab. 1, (1428), Buenos Aires, Argentina |
| 504 | |a Kiessinger, M.K., Van Megen, H., Wilhelm, K., (1982) Chem. Ber., 115, p. 50 | ||
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| 504 | |a Contreras, R.H., Scuseria, G.E., (1984) Org. Magn. Reson., 22, p. 411 | ||
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| 504 | |a Giribet, C.G., Contreras, R.H., Ruiz De Azúa, M.C., Aucar, G.A., Lobayán De Bonczok, R., (1993) J. Mol. Struct. (Theochem), 300, p. 467 | ||
| 504 | |a Contreras, R.H., Facelli, J.C., (1993) Annu. Rep. NMR Spectrosc., 27, p. 255 | ||
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| 504 | |a Contreras, R.H., Giribet, C.G., Ruiz De Azúa, M.C., Cavasotto, C.N., Aucar, G.A., Krivdin, L.B., (1990) J. Mol. Struct. (Theochem), 210, p. 175 | ||
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| 504 | |a González, J.A., Aucar, G.A., Ruiz De Azúa, M.C., Contreras, R.H., (1997) Int. J. Quantum Chem., 61, p. 823 | ||
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a A method designed to analyse transmission mechanisms of NMR indirect spin-spin coupling constants based on the use of localized molecular orbitals and inner-projections of the polarization propagator at the RPA level has been implemented within an ab initio approach. Former semi-empirical versions of this approach proved to be a valuable tool to obtain insight on transmission mechanisms of NMR parameters. The new features and difficulties found in the implementation of this method at an ab initio level are discussed. In particular, a localization procedure is proposed to deal with vacant molecular orbitals. In order to convey an idea about the potentialities of this approach, in this work a bond contribution analysis of the 1J(NH) coupling in NH3 as a function of the pyramidality at the N atom is carried out. The influence of the N lone-pair, the different N-H bonds and the N inner-shell electrons in the coupling transmission are discussed, for pyramidal and planar configurations. Trends that are expected to be of general validity are found. Results obtained are in agreement with previous theoretical studies on 1J couplings as well as with empirical trends deduced from experimentally measured values of 1J(NH) couplings in different compounds. © 1998 Elsevier Science B.V. All rights reserved. |l eng | |
| 536 | |a Detalles de la financiación: Fundación Antorchas | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, UBACyT | ||
| 536 | |a Detalles de la financiación: Financial support from CONICET, UBACyT and Fundación Antorchas is much appreciated. A copy of the SYSMO program kindly provided by Professor P. Lazzeretti is gratefully acknowledged. | ||
| 593 | |a Dpto. de Física, Facultad de Cs. Exactas y Naturales, Cdad. Universitaria, Pab. 1, (1428), Buenos Aires, Argentina | ||
| 690 | 1 | 0 | |a BOND CONTRIBUTIONS |
| 690 | 1 | 0 | |a IPPP-CLOPPA |
| 690 | 1 | 0 | |a NMR COUPLING CONSTANTS |
| 690 | 1 | 0 | |a PYRAMIDALITY |
| 700 | 1 | |a Giribet, C.G. | |
| 700 | 1 | |a Vizioli, C.V. | |
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 773 | 0 | |d Elsevier, 1998 |g v. 433 |h pp. 141-150 |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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