A second study-predicting the 13C chemical shifts for a series of substituted 3-(4-methoxyphenyl)-2-phenyl-1,3-thiazolidin-4-ones.

Previously, an 'additivity' equation relating experimental 13C chemical shift data for two wono-substituted diphenyl-l,3-thiazolidin-4-one series was developed to predict chemical shifts for a similarly substituted fos-disubstituted thiazolidinone series. The sites of interest in the l,3-thiazolidin-4-one are the C-2, C- 4, and C-5 carbons. The empirically derived equation for predicting the chemical shifts is DXY = DH + (DX-QH) + (QY-DH) where OXY is the predicted chemical shift for the disubstituted thiazolidinone, DH is the experimental chemical shift for the unsubstituted thiazolidinone, .X is the experimental chemical shift for substituent in the 2-phenyl ring, and .Y is the experimental chemical shift for substituent in the N- (3)-phenyl ring. This article discusses the application of the aforementioned equation with respect to a new series of substituted-2-phenyl-3-methoxyphenyl-l,3-thiazolidin- 4-ones, where the substituents on both phenyl rings are not the same. The equation was shown to predict a less exact chemical shift in this one test series than for the previous ft/s-disubstituted series of compounds.

Main Author: Tierney, John.
Other Authors: Koyfmann, Vladislav., Cannon, Kevin., Mascavage, Linda., Lagalante, Anthony.
Language: English
Published: 2008
Online Access: http://ezproxy.villanova.edu/login?url=https://digital.library.villanova.edu/Item/vudl:177856