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1 H and 13 C NMR spectroscopy of brominated diphenyl ethers. A multiple linear regression analysis
Author(s) -
Hu Jiwei,
Kolehmainen Erkki,
Knuutinen Juha
Publication year - 2000
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 - 10.1002/1097-458x(200005)38:5<375::aid-mrc629>3.0.co;2-n
Subject(s) - chemistry , substituent , chemical shift , bromine , linear regression , nuclear magnetic resonance spectroscopy , computational chemistry , proton nmr , carbon 13 nmr , coupling constant , organic chemistry , statistics , physics , particle physics , mathematics
The 1 H and 13 C NMR chemical shifts and 1 H, 1 H coupling constants of 27 brominated diphenyl ethers are reported. The increment models for the bromine substituent effects on the 1 H and 13 C NMR chemical shifts were constructed based on a multiple linear regression analysis. In addition to the single substituent effects, two particle increments and corrective terms for conformational effects are included in these models in order to obtain a reliable prediction of chemical shifts. Copyright © 2000 John Wiley & Sons, Ltd.