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Prediction of ortho (β) 13 C chemical shifts in conjugated systems
Author(s) -
Craik D. J.,
Ternai B.
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.1270150311
Subject(s) - conjugated system , substituent , chemical shift , chemistry , proton , coupling constant , computational chemistry , series (stratigraphy) , hammett equation , stereochemistry , organic chemistry , physics , reaction rate constant , quantum mechanics , kinetics , paleontology , biology , polymer
An equation has been developed which relates ortho or C‐β 13 C substituent chemical shifts (SCS) to the ortho proton–proton coupling constant in the unsubstituted member of a conjugated series. This method is an extension of previous equations which have been used to predict ortho 1 H SCS values, and has its origin in a relationship between bond order and SCS values. The equation was derived from ortho 13 C data in 2‐naphthalenes and monosubstituted benzenes and its application to other unsaturated series is discussed.