The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method
Publication
, Journal Article
Engelmann, AR; Contreras, RH; Facelli, JC
Published in: Theoretica Chimica Acta
January 1, 1981
Partially restricted INDO MO Calculations have been carried out to separate the π-electron contributions to spin-spin coupling constants in ethylene, butadiene, benzene and toluene. Results reproduce very well known trends such as the pathway invariance, the alternation in sign and the methyl group replacement rule. © 1981 Springer-Verlag.
Duke Scholars
Published In
Theoretica Chimica Acta
DOI
EISSN
1432-2234
ISSN
0040-5744
Publication Date
January 1, 1981
Volume
59
Issue
1
Start / End Page
17 / 24
Citation
APA
Chicago
ICMJE
MLA
NLM
Engelmann, A. R., Contreras, R. H., & Facelli, J. C. (1981). The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method. Theoretica Chimica Acta, 59(1), 17–24. https://doi.org/10.1007/BF00574433
Engelmann, A. R., R. H. Contreras, and J. C. Facelli. “The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method.” Theoretica Chimica Acta 59, no. 1 (January 1, 1981): 17–24. https://doi.org/10.1007/BF00574433.
Engelmann AR, Contreras RH, Facelli JC. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method. Theoretica Chimica Acta. 1981 Jan 1;59(1):17–24.
Engelmann, A. R., et al. “The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method.” Theoretica Chimica Acta, vol. 59, no. 1, Jan. 1981, pp. 17–24. Scopus, doi:10.1007/BF00574433.
Engelmann AR, Contreras RH, Facelli JC. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method. Theoretica Chimica Acta. 1981 Jan 1;59(1):17–24.
Published In
Theoretica Chimica Acta
DOI
EISSN
1432-2234
ISSN
0040-5744
Publication Date
January 1, 1981
Volume
59
Issue
1
Start / End Page
17 / 24