Carbon-13 nuclear magnetic resonance spectral interpretation by a computerized substituent chemical shift method

General analysis of the carbon-13 nuclear magnetic resonance spectra of vinyl copolymers by the spectral simulation approach

“…Similar additive rules have also been reported for alcohols (33,34), amines (35,36), carboxylic acids and esters (37-40), amino acids (37-40), nitroalkanes (41), and others (45). Wehrli and Wirthlin (42), Clerc and Pretsch (43), and Cheng and Ellingsen (45) have proposed additive rules for many functional groups. Computer approaches have been proposed (44,45), including one by the present author (45).…”

“…This hydrocarbon rule was subsequently modified and refined by other workers (31,32). Similar additive rules have also been reported for alcohols (33,34), amines (35,36), carboxylic acids and esters (37-40), amino acids (37-40), nitroalkanes (41), and others (45). Wehrli and Wirthlin (42), Clerc and Pretsch (43), and Cheng and Ellingsen (45) have proposed additive rules for many functional groups.…”

“…Wehrli and Wirthlin (42), Clerc and Pretsch (43), and Cheng and Ellingsen (45) have proposed additive rules for many functional groups. Computer approaches have been proposed (44,45), including one by the present author (45).…”

C13Shift: a computer program for the prediction of carbon-13 NMR spectra based on an open set of additivity rules

“…For a 2,5-disubstituted indole, the increments of the 2-substituent X for pyrrole (fourth line in Figure 3) will be used to estimate the shifts of the atoms 1-3,8, and 9 and the increments for benzene will replace the increments of the 6-substituent Y for the atoms 6-9 if these substituents are missing in the indole substituent file. The contributions of X to the shifts [4][5][6][7] and those of Y to 2-3 will be neglected.…”

Prediction of cetane number by group additivity and carbon-13 Nuclear Magnetic Resonance

“…The NMR technique was tested on the 34 paraffin compounds for which cetane numbers are known (Puckett and Caudle, 1948;Olson et al, 1960). The NMR chemical shifts for each molecule were either obtained from the literature (Lindeman and Adams, 1971) or calculated by using the Hercules program (Cheng and Ellingsen, 1983).…”