Verifying the Predictability of 13C Chemical Shifts for a Series of Substituted-2-(4-Chlorophenyl)-3-Phenyl-1,3-Thiazolidin-4-Ones
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Bibliographic record
Abstract
Previously, an “additivity” equation relating experimental 13C chemical shift data for two monosubstituted diphenyl-1,3-thiazolidin-4-one series was developed to predict chemical shifts for a similarly substituted bis-disubstituted thiazolidinone series. The sites of interest in the 1,3-thiazolidin-4-one are at the C-2, C-4, and C-5 carbons. The empirically derived equation for predicting the chemical shifts is dXY = dH + (dX-dH) + (dY-dH) where dXY is the predicted chemical shift for the disubstituted thiazolidinone: dH is the experimental chemical shift for the unsubstituted thiazolidinone, dX is the experimental chemical shift for substituent in the 2-phenyl ring, and dY 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 2-(p-chlorophenyl)-phenyl-substituted-3-phenyl-1,3-thiazolidin-4-oneswith a comparison of both experimental and predicted 13C chemical shifts for the C-2, C4 and C-5 sites in the thaizolidinone ring. Utilization of the equation showed a level of chemical shift predictability with a degree of accuracy in concert with a previously reported series. The degree of predictability again showed a dependency on the particular substituent and the chemical shift for the site being predicted. This was ±0.06 ppm for C-2, ±0.2 ppm for C-4 and ±0.09 ppm for C5. Finally, there was a correlation between Hammett s values and the substituent chemical shifts using 13C values at C-2. The r value was -0.86 indicating that the C-2 carbon preferred a positive charge.
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Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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