2J(SeSe) couplings in diseleno-substituted alkenylic compounds. A CLOPPA-IPPP analysis
A CLOPPA-IPPP analysis of 2J(SeSe) couplings in two cyclic diseleno-substituted alkenylic compounds is performed. The total FC, PSO, DSO, and SD components of these couplings are evaluated within the RPA-INDO approximation, and total values are compared to the experimental values. The PSO interactio...
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| Formato: | Capítulo de libro |
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1990
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 05260caa a22005297a 4500 | ||
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| 001 | PAPER-587 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204094735.0 | ||
| 008 | 190411s1990 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-3342982082 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Cavasotto, C.N. | |
| 245 | 1 | 0 | |a 2J(SeSe) couplings in diseleno-substituted alkenylic compounds. A CLOPPA-IPPP analysis |
| 260 | |c 1990 | ||
| 270 | 1 | 0 | |m Contreras, R.H.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, UBA, Ciudad Universitaria, Pab. 1, 1428 Buenos Aires, Argentina |
| 504 | |a Johannsen, Eggert, (1984) J. Am. Chem. Soc., 106, p. 1240 | ||
| 504 | |a Johannsen, Nielsen, Henriksen, (1986) J. Org. Chem., 51, p. 1657 | ||
| 504 | |a Eggert, Nielsen, Henriksen, (1986) J. Am. Chem. Soc., 108, p. 1725 | ||
| 504 | |a Mullen, Luthra, Dunlap, Odom, (1985) J. Org. Chem., 50, p. 811 | ||
| 504 | |a Laitinen, Pakkanen, (1987) Inorg. Chem., 26, p. 2598 | ||
| 504 | |a Engelmann, Contreras, 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 A. C. Diz, M. C. Ruiz de Azua, C. G. Giribet, and R. H. Contreras, Int. J. Quantum Chem., in press; de Azua, Diz, Giribet, Contreras, Rae, A polarization propagator analysis of through-space spin-spin coupling constants:19F-19F couplings (1986) International Journal of Quantum Chemistry, 20 S, p. 585 | ||
| 504 | |a Aucar, Giribet, de Azua, Diz, Contreras, (1988) J. Mol. Struct. THEOCHEM, 164, p. 1 | ||
| 504 | |a Rae, Staffa, Diz, Giribet, de Azua, Contreras, 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, de Azua, Giribet, Analysis of unusual13C77Se couplings in the13C NMR spectra of selenoimidates (1986) Magnetic Resonance in Chemistry, 24, p. 675 | ||
| 504 | |a J. E. Perez, unpublished results; Pople, Beveridge, (1970) Approximate Molecular Orbital Theory, , Chap. 4, McGrawHill, New York | ||
| 504 | |a Pozdeev, Akulinin, Shapkin, Magdesieva, (1969) Dokl. Akad. Nauk. SSSR, 185, p. 384 | ||
| 504 | |a Sutton, (1959) Table of Interatomic Distances and Configurations in Molecules and Ions, , Chemical Society, London, and Supplement, 1965 | ||
| 504 | |a Scuseria, (1986) Chem. Phys., 107, p. 417 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a A CLOPPA-IPPP analysis of 2J(SeSe) couplings in two cyclic diseleno-substituted alkenylic compounds is performed. The total FC, PSO, DSO, and SD components of these couplings are evaluated within the RPA-INDO approximation, and total values are compared to the experimental values. The PSO interaction yields large values in both cases. Particularly, it is the dominant interaction in the cyclic plane compound. For this case, an analysis of the main transmission mechanisms of the SO term is performed in terms of localized molecular orbitals (LMOs) representing chemical functions. It is seen that the coupling is mainly transmitted by the occupied and vacant LMOs associated with the Se atoms. The influence of the π-type Se lone pairs is negligible, while the inplane Se lone pairs play an important role. Additivity of pathways is also analyzed: a "direct" and an "indirect" nonadditivity of paths are defined. A high direct nonadditivity is observed. A curious influence of the occupied π vinylic MO in the indirect nonadditivity is shown. Even though it is known that in several geminal couplings the DSO term yields an important contribution, it has a value of only about 10-2 Hz in the present case. © 1990. |l eng | |
| 536 | |a Detalles de la financiación: The Research Council | ||
| 536 | |a Detalles de la financiación: A grant from the Argentine National tional times provided by IBM ARGENTINA | ||
| 536 | |a Detalles de la financiación: Research Council and the Centro | ||
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, UBA, Ciudad Universitaria, Pab. 1, 1428 Buenos Aires, Argentina | ||
| 593 | |a Departamento de Química y Física, Universidad National de Río Cuarto, Córdoba, Argentina | ||
| 700 | 1 | |a Giribet, C.G. | |
| 700 | 1 | |a de Azúa, M.C.R. | |
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 700 | 1 | |a Pérez, J.E. | |
| 773 | 0 | |d 1990 |g v. 87 |h pp. 209-219 |k n. 2 |x 00222364 |w (AR-BaUEN)CENRE-373 |t Journal of Magnetic Resonance (1969) | |
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| 856 | 4 | 0 | |u https://doi.org/10.1016/0022-2364(90)90001-P |x doi |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00222364_v87_n2_p209_Cavasotto |x handle |y Handle |
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| 961 | |a paper_00222364_v87_n2_p209_Cavasotto |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||