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Deceptive simplicity in NMR spectra of oriented molecules
Author(s) -
Diehl P.,
Khetrapal C. L.,
Lienhard U.
Publication year - 1969
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.1270010202
Subject(s) - simplicity , degeneracy (biology) , abx test , spectral line , chemistry , nmr spectra database , molecule , computational chemistry , crystallography , molecular physics , physics , mathematics , bioinformatics , quantum mechanics , organic chemistry , statistics , biology
The theory for deceptive simplicity in the NMR spectra of oriented molecules is discussed in terms of degeneracy of subspectra. The conditions for the degeneracy of AB, AB 2 and AA′BB′ spectra leading to deceptive simplicity in the spectra of the type ABX, AB 2 X, AA′BB′X and AA′XX′ are reported. It is shown that the conditions for deceptive simplicity are easily fulfilled for ABX, AA′BB′X and AA′XX′ cases. It is further demonstrated that deceptive simplicity is not so common in AB 2 X spectra. The proton spectra of partially oriented 2,4,5‐trichloronitrobenzene (AB) and 2,6‐dibromo‐pyridine (AB 2 ) are use to illustrate degeneracy and those of p ‐chloro‐ and p ‐bromo‐fluorobenzenes are reported to demonstrate deceptive simplicity.