DFT study of the retention/release of odorant molecules in water using statistical methods was written by En-nahli, Fatima;Belhassan, Assia;Lakhlifi, Tahar;Bouachrine, Mohammed. And the article was included in Rhazes: Green and Applied Chemistry in 2020.Application In Synthesis of 3,7-Dimethyloctan-1-ol The following contents are mentioned in the article:
The D. Functional Theory (DFT) with Becke’s threeparameter hybrid functional using the LYP correlation functional (B3LYP/6-31G (d)), was employed in this work to calculate some quantum chem. descriptors of 51 odorant mols. (15 alcs., 11 aldehydes, 9 ketones, and 16 esters) with the Gaussian 09 software. A total of 37 mols. (2/3 of the data set) were placed in the formation set to construct the 2D-QSAR model, while the remaining 14 mols. (1/3 of the data set) constitute the test set. Statistical methods were used to link the quantum chem. descriptors with retention/release properties using multiple linear regression (MLR), the internal and external validation has been done to validate the model. The significant RLM model showed a good correlation between studied property and three mol. descriptors (EHomo, ET, Ea) with (R2=0.88; Q2=0.91 and R2pred=0.66) which is a good result. This study involved multiple reactions and reactants, such as 3,7-Dimethyloctan-1-ol (cas: 106-21-8Application In Synthesis of 3,7-Dimethyloctan-1-ol).
3,7-Dimethyloctan-1-ol (cas: 106-21-8) belongs to alcohols. Under appropriate conditions, inorganic acids also react with alcohols to form esters. To form these esters, a wide variety of specialized reagents and conditions can be used. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Application In Synthesis of 3,7-Dimethyloctan-1-ol
Referemce:
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Alcohols – Chemistry LibreTexts