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The nuclear magnetic resonance of heterocyclic compounds related to anthracene
Author(s) -
Sharpless Norman E.,
Bradley Robert B.,
Ferretti James 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.1270060213
Subject(s) - anthracene , heteroatom , planarity testing , chemical shift , molecule , chemistry , density functional theory , computational chemistry , electron density , planar , spectral line , coupling constant , nuclear magnetic resonance , molecular physics , crystallography , photochemistry , electron , organic chemistry , physics , ring (chemistry) , computer graphics (images) , computer science , quantum mechanics , astronomy , particle physics
The NMR spectra of a series of heterocyclic compounds analogous to anthracene have been investigated at 220 and 60 MHz. Correlations have been made with molecular geometry and parameters calculated from semi‐empirical MO theory. For planar molecules, the chemical shift of the proton ortho to the heteroatom is linear with respect to the electron density on the heteroatom, but otherwise chemical shifts are independent of electron density. Planarity of the molecules is also a factor in some of the coupling constants.