Premium
Self‐consistent perturbation‐INDO calculations of nuclear magnetic resonance carbon–carbon coupling constants for methylcycloalkanes
Author(s) -
Stöcker Michael
Publication year - 1981
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.1270160415
Subject(s) - coupling constant , perturbation (astronomy) , perturbation theory (quantum mechanics) , nuclear magnetic resonance , cyclopropane , chemistry , physics , computational chemistry , atomic physics , quantum mechanics , ring (chemistry) , organic chemistry
One bond 13 C, 13 C coupling constants have been calculated for some methylcycloalkanes, as well as for 2‐methylbutane, using the self‐consistent perturbation theory as formulated by Blizzard and Santry at the INDO (intermediate neglect of differential overlap) level of approximation. Together with previously published experimental data, the results can be interpreted satisfactorily on the basis of the Walsh model for cyclopropane and the known s character relationship 1 J ( 13 C 13 C) = 575· s (i)· s (j).