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Theoretical nuclear spin–spin coupling constants using atom–atom polarizabilities. 13 CH and HH′ coupling constants of some [2.2.1] bicyclic compounds using the INDO approximation
Author(s) -
Joela Heikki
Publication year - 1977
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.1270090611
Subject(s) - coupling constant , atom (system on chip) , spin (aerodynamics) , coupling (piping) , atomic orbital , chemistry , physics , atomic physics , quantum mechanics , materials science , thermodynamics , electron , computer science , metallurgy , embedded system
Theoretical nuclear spin–spin coupling constants are calculated using mutual and self atom–atom polarizabilities according to a theory where no semi‐empirical parameters are used, except Slater exponents which can be obtained from other sources. As an application, the 13 CH and HH′ couplings of some [2.2.1] bicyclic compounds are calculated with the aid of INDO molecular orbitals and compared with the experimentally obtained coupling constants.