The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants
Partially restricted molecular orbital calculations are carried out within the SCPT-INDO method in order to separate σ and π-transmitted components of the Fermi contact, spin-dipolar, and orbital terms of CC coupling constants in several unsaturated hydrocarbons. Very well-defined trends are found f...
Guardado en:
| Autores principales: | , , |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00222364_v50_n1_p21_Engelmann |
| Aporte de: |
| Sumario: | Partially restricted molecular orbital calculations are carried out within the SCPT-INDO method in order to separate σ and π-transmitted components of the Fermi contact, spin-dipolar, and orbital terms of CC coupling constants in several unsaturated hydrocarbons. Very well-defined trends are found for both components of all three interactions. In particular, those found for the π component of the Fermi contact interaction, are in good agreement with those determined empirically, at least in a qualitative sense. The possibility that the SCPT-INDO method can cope better with π-transmitted rather than σ-transmitted components is discussed. Substituent effects for one-bond CC couplings in monosubstituted benzenes are discussed. © 1982. |
|---|