ArticleJournal of molecular modeling2025
Influence of Gaussian calculation method settings on QSRR model accuracy for DFT-calculated phenolic acid solubility energy.
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Abstract
contextQuantitative structure-retention relationship is a key method for rapidly predicting the retention time of compounds. However, there have been few systematic studies on the application of QSRR to predict the retention time of phenolic acids, and there are many molecular descriptors and reference standards. This model utilized the experimental chromatographic retention parameter (t
methodsHPLC was used to obtain the retention times of the compounds. GaussView 5.0 and Gaussian 09W were employed to perform structural optimization and molecular descriptor calculations for the corresponding compounds using different methods. Stepwise multiple linear regression fitting was then used to calculate the absolute values of the errors in the chromatographic retention parameters for each model. Paired sample t-tests were subsequently conducted to compare the effects of using different methods to calculate solubility on the model performance. The structure optimization was performed employing the DFT-RB3LYP method from the Gaussian09W package, with various calculation settings including 6-31G, 6-31G-D3, 6-31 + + G-D3, 6-31G*, 6-31G*-D3, 6-31G**, 6-31G**-D3, 6-31 + + G**-D3, 6-311G, 6-311G-D3, 6-311 + + G-D3, 6-311G*, 6-311G*-D3, 6-311G**, 6-311G**-D3, and 6-311 + + G** (a total of 16 different methods) that were calculated. The solubility energies (E
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