Premium
Evaluation of limiting‐induced shifts of disubstituted adamantane derivatives on the basis of shift additivity
Author(s) -
Hájek M.,
Vodička L.,
Hlavatý J.
Publication year - 1975
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.1270071102
Subject(s) - adamantane , additive function , limiting , chemistry , computational chemistry , reagent , molecule , interpretation (philosophy) , stereochemistry , mathematics , organic chemistry , mechanical engineering , mathematical analysis , computer science , engineering , programming language
A quantitative interpretation of 1 H NMR spectra of symmetrically disubstituted adamantane derivatives (2,4‐adamantanedione, 2,6‐adamantanedione and 2,4‐adamantanetdiol) with shift reagents is reported. Assumptions are made of shift additivity and an average coordination of one molecule of the shift reagent to both functional groups. A much better fit between the experimental and the calculated set of limiting‐induced shifts was obtained for calculations based on shift additivity.