The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study
Publication
, Journal Article
Facelli, JC; Contreras, RH; de Kowalewski, DG; Kowalewski, VJ; Piegala, RN
Published in: Journal of Molecular Structure THEOCHEM
January 1, 1983
Semiquantitative relationships between the localization of a π-electron system and its capacity to contribute to the spin-spin coupling constants are found theoretically and experimentally. Theoretically, enlargements of the INDO basis set and the tautomeric structures of 2-hydroxypyridine are used. Experimentally, the long-range HH coupling constants in 6-methyl-2-pyridone are compared with the corresponding couplings in 2-X-6-methylpyridines (X = amino, formyl, cyano). Evidence shows that the π-contribution to the HH coupling constants is greater when the localization of this electron system is increased. © 1983.
Duke Scholars
Published In
Journal of Molecular Structure THEOCHEM
DOI
ISSN
0166-1280
Publication Date
January 1, 1983
Volume
94
Issue
1-2
Start / End Page
163 / 172
Related Subject Headings
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)
Citation
APA
Chicago
ICMJE
MLA
NLM
Facelli, J. C., Contreras, R. H., de Kowalewski, D. G., Kowalewski, V. J., & Piegala, R. N. (1983). The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study. Journal of Molecular Structure THEOCHEM, 94(1–2), 163–172. https://doi.org/10.1016/0166-1280(83)80168-7
Facelli, J. C., R. H. Contreras, D. G. de Kowalewski, V. J. Kowalewski, and R. N. Piegala. “The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study.” Journal of Molecular Structure THEOCHEM 94, no. 1–2 (January 1, 1983): 163–72. https://doi.org/10.1016/0166-1280(83)80168-7.
Facelli JC, Contreras RH, de Kowalewski DG, Kowalewski VJ, Piegala RN. The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study. Journal of Molecular Structure THEOCHEM. 1983 Jan 1;94(1–2):163–72.
Facelli, J. C., et al. “The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study.” Journal of Molecular Structure THEOCHEM, vol. 94, no. 1–2, Jan. 1983, pp. 163–72. Scopus, doi:10.1016/0166-1280(83)80168-7.
Facelli JC, Contreras RH, de Kowalewski DG, Kowalewski VJ, Piegala RN. The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study. Journal of Molecular Structure THEOCHEM. 1983 Jan 1;94(1–2):163–172.
Published In
Journal of Molecular Structure THEOCHEM
DOI
ISSN
0166-1280
Publication Date
January 1, 1983
Volume
94
Issue
1-2
Start / End Page
163 / 172
Related Subject Headings
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)