ISSN:
0749-1581
Keywords:
Chemical shift sum
;
Path numbers
;
Alkane
;
13C NMR
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The correlation between molecular path numbers and chemical shift sums found previously in smaller alkanes is extended to larger alkanes. Using data on alkanes with 2-31 carbon atoms a satisfactory regression equation (R = 0.999 and S = 7.5 is derived based on a single molecular descriptor. The simple combination of elementary path numbers, M = P0 + P1+P2 - P3, apparently adequately represents both the size of molecules and the molecular shape, i.e. variations in properties among isomers.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260290413
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