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Prediction of the carbon‐13 NMR chemical shifts of polysubstituted benzenes with homogeneous substituents
Author(s) -
Dostovalova V. I.,
Fedorov L. A.,
Paasivirta J.
Publication year - 1991
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260290814
Subject(s) - chemistry , chemical shift , homogeneous , carbon 13 nmr , simple (philosophy) , carbon fibers , computational chemistry , value (mathematics) , spectral line , organic chemistry , thermodynamics , algorithm , statistics , mathematics , quantum mechanics , physics , composite number , philosophy , epistemology
Abstract A new incremental scheme for the calculation of the 13 C NMR chemical shifts in polysubstituted benzenes with homogeneous substituents was derived and applied to spectral prediction for C 6 X n H 6−n where XCH 3 , C 2 H 5 , i ‐C 3 H 7 , CF 3 , F, Cl, Br, COOH. Owing to the use of only two‐particle increments the procedure is simple enough to be carried out on hand calculators, and gives complete agreement with experimental values within a few tenths of a ppm in all cases compared (76 compounds). The 13 C NMR chemical shift was predicted for hexaethylbenzene with a good fit to the experiment value, and also for 20 unmeasured compounds. The present scheme can be used as an algorithm in structure‐searching programs for personal computers, and in data‐based systems.

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