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A theoretical study of nuclear spin coupling constants and hyperfine coupling constants of se‐heterocyclics
Author(s) -
Galasso V.,
Bigotto A.
Publication year - 1974
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270060903
Subject(s) - hyperfine coupling , coupling constant , isotropy , hyperfine structure , chemistry , perturbation theory (quantum mechanics) , computational chemistry , coupling (piping) , spin (aerodynamics) , molecular physics , atomic physics , physics , materials science , quantum mechanics , thermodynamics , metallurgy
MO calculations based on the finite perturbation theory in the INDO approximation have been carried out on selenophene, eighteen of its monosubstituted derivatives and benzo (b)selenophene. The calculated nuclear spin coupling constants satisfactorily reproduce signs, magnitudes, internal orders and some trends of the experimental values. Comparison of different ZDO calculations provides information on the relative importance of σ and π pathways for the various coupling constants in selenophene and benzo(b)selenophene. Unrestricted Hartree‐Fock calculations at the INDO level have been performed on the radical anions of dibenzoselenophene and 2,1,3‐benzoselenadiazole, the phenoselenazine radical cation, the phenoselenazine neutral radical and the phenoselenazine nitroxide. The isotropic hyperfine coupling constants have been found to be generally in satisfactory agreement with experiment.