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Carbon‐13 n.m.r. and CNDO/S study of 1,3‐indandione and heterocyclic analogues
Author(s) -
Galasso Vinicio,
Pellizer Giorgio,
Le Bail Henri,
Pappalardo Giuseppe C.
Publication year - 1976
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.1270080906
Subject(s) - cndo/2 , phthalic anhydride , chemistry , phthalimide , diamagnetism , computational chemistry , chemical shift , medicinal chemistry , organic chemistry , physics , quantum mechanics , molecule , magnetic field , catalysis
13 C n.m.r. spectra are reported for 1,3‐indandione, phthalic anhydride, thiophthalic anhydride, and phthalimide in chloroform‐ d solution. The 13 C chemical shifts have also been calculated by means of Pople's perturbation theory using CNDO/S wave functions; the agreement between theoretical and experimental values is improved when an empirical charge‐dependent term is added to the calculated diamagnetic and paramagneitc contributions.