Exo‐exo and endo‐endo vicinal proton spin‐spin coupling constants in norbornane and norbornene. An IPPP‐CLOPPA analysis
The IPPP‐CLOPPA method is used to study the origin of the difference between exo‐exo and endo‐endo vicinal interproton couplings in norbornane and norbornene. The main pathway defining such couplings is found to be determined by the corresponding CH bonds and antibonds. For this reason they can be...
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1991
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| LEADER | 06410caa a22006497a 4500 | ||
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| 001 | PAPER-11915 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204094451.0 | ||
| 008 | 190411s1991 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-84986483829 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Cavasotto, C.N. | |
| 245 | 1 | 0 | |a Exo‐exo and endo‐endo vicinal proton spin‐spin coupling constants in norbornane and norbornene. An IPPP‐CLOPPA analysis |
| 260 | |c 1991 | ||
| 270 | 1 | 0 | |m Contreras, R.H. |
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| 504 | |a Engelmann, A.R., Contreras, R.H., Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator (1983) International Journal of Quantum Chemistry, 23, p. 1033 | ||
| 504 | |a Diz, A.C., Giribet, C.G., Contreras, R.H., 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. , M.C. Ruiz de Azúa | ||
| 504 | |a Ruiz de Azúa, M.C., Diz, A.C., Giribet, C.G., Contreras, R.H., Rae, I.D., (1986) Int. J. Quant. Chem., 20 S, p. 585 | ||
| 504 | |a Aucar, G.A., Giribet, C.G., Ruiz de Azúa, M.C., Diz, A.C., Contreras, R.H., (1988) J. Mol. Struct. (Theochem), 164, p. 1 | ||
| 504 | |a Rae, I.D., Staffa, A., Diz, A.C., Giribet, C.G., Ruiz de Azúa, M.C., Contreras, R.H., Through-Space Transmission of19F-13C Coupling Via an Intermediate Bond. An Experimental and Theoretical Study (1987) Australian Journal of Chemistry, 40, p. 1923 | ||
| 504 | |a Contreras, R.H., Ruiz de Azúa, M.C., Giribet, C.G., (1986) Magnetic Resonance in Chemistry, 24, p. 675 | ||
| 504 | |a Aucar, G.A., Zunino, V., Ferraro, M.B., Giribet, C.G., Ruiz de Azúa, M.C., Contreras, R.H., (1990) J. Mol. Struct. (Theochem), 205, p. 63 | ||
| 504 | |a Contreras, R.H., Scuseria, G.E., Theoretical additivity in multipath13C,1H coupling constants (1984) Organic Magnetic Resonance, 22, p. 411 | ||
| 504 | |a Linderberg, J., Öhrn, Y., (1973) Propagators in Quantum Chemistry, , Academic Press, London, Chap. 7 | ||
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| 504 | |a Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw‐Hill, New York, Chap. 4 | ||
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| 504 | |a Wiberg, K.B., (1985) J. Org. Chem., 50, p. 5285 | ||
| 504 | |a Bremer, M., Schötz, K., von Ragué Schleyer, P., Fleischer, U., Schindler, M., Kutzelnigg, W., Koch, W., Pulay, P., The 7-Norbornadienyl Cation: An NMR/IGLO Validation of its ab initio Structure (1989) Angewandte Chemie International Edition in English, 28, p. 1042 | ||
| 504 | |a A print out of the 6‐31G* optimized geometries of norbornane and norbornene is gratefully acknowledged to Prof. Paul von Ragué Schleyer | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The IPPP‐CLOPPA method is used to study the origin of the difference between exo‐exo and endo‐endo vicinal interproton couplings in norbornane and norbornene. The main pathway defining such couplings is found to be determined by the corresponding CH bonds and antibonds. For this reason they can be considered to be transmitted through space. Contributions from excitations involving MOs of bridge 7 and the CH endo and exo bonds and antibonds are found to be negligible in both compounds. Even though bridges 5–6 and 7 are not included in the coupling pathway, they influence the structure of endo and exo CH bonds, and thus cause the nonequivalence of endo‐endo and exo‐exo couplings. Results obtained with the NNBI method are compared to those of IPPP‐CLOPPA. Copyright © 1991 John Wiley & Sons, Inc. |l eng | |
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Buenos Aires, 1428, Argentina | ||
| 700 | 1 | |a Giribet, C.G. | |
| 700 | 1 | |a de Azúa, M.C.R. | |
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 773 | 0 | |d 1991 |g v. 12 |h pp. 141-146 |k n. 2 |p J. Comput. Chem. |x 01928651 |w (AR-BaUEN)CENRE-323 |t Journal of Computational Chemistry | |
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