ISSN:
1572-9001
Keywords:
13C NMR spectra of arenes
;
SCS values
;
interaction factors
;
mathematical modeling
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A new methodology which statistically determines substituent chemical shifts (SCS) and interaction factors of adjacent groups for use in the3C NMR spectroscopy of arenes is described. From a data base of 15,255 signals we have computed several hundred of these“statistical” SCS values (SSCS values), and interaction factors for many common pairs of groups. Some interaction factors for 1,2,3-substitution are also reported. When these SSCS values and interaction factors are used to predict the signal position they are found to give a correlation coefficient of predicted verses observed values of 0.994 with a standard deviation of 1.5 ppm.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02293124
Permalink
