In 2019,Journal of Physical Chemistry A included an article by Batista, Patrick R.; Karas, Lucas J.; Viesser, Renan V.; de Oliveira, Cynthia C.; Goncalves, Marcos B.; Tormena, Claudio F.; Rittner, Roberto; Ducati, Lucas C.; de Oliveira, Paulo R.. Recommanded Product: 3-Aminopropan-1-ol. The article was titled 《Dealing with Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches》. The information in the text is summarized as follows:
This study expands the knowledge on the conformational preference of 1,3-amino alcs. in the gas phase and in solution By employing Fourier transform IR spectroscopy, NMR spectroscopy, d. functional theory (DFT) calculations, quantum theory of atoms in mols. (QTAIM), natural bond orbital (NBO) anal., and mol. dynamics (MD), the compounds 3-aminopropan-1-ol (1), 3-methylaminopropan-1-ol (2), and 3-dimethylaminopropan-1-ol (3) are evaluated. The results show that the most stable conformation of each compound in the gas phase and in nonpolar solvents exhibited an O-H···N intramol. hydrogen bond (IHB). Based on the exptl. and theor. OH-stretching frequencies, the IHB becomes stronger from 1 to 3. In addition, from the exptl. NMR J-couplings, the IHB conformers are predominant in nonbasic solvents, representing 70-80% of the conformational equilibrium, while in basic solvents, such conformers only represent 10%. DFT calculations and QTAIM anal. in the gas phase support the occurrence of IHBs in these compounds The MD simulation indicates that the non-hydrogen-bonded conformers are the lowest energy conformations in the solution because of mol. interactions with the solvent, while they are absent in the implicit solvation model based on d. NBO anal. suggests that Me groups attached on the nitrogen atom affect the charge transfer energy involved in the IHB. This effect occurs mostly because of a decrease in the s-character of the LPN orbital along with weakening of the charge transfer from LPN to σ*OH, which is caused by an increase in the C-C-N bond angle. The experimental part of the paper was very detailed, including the reaction process of 3-Aminopropan-1-ol(cas: 156-87-6Recommanded Product: 3-Aminopropan-1-ol)
3-Aminopropan-1-ol(cas: 156-87-6) belongs to anime. Large quantities of aliphatic amines are made synthetically. The most widely used industrial method is the reaction of alcohols with ammonia at a high temperature, catalyzed by metals or metal oxide catalysts (e.g., nickel or copper). Mixtures of primary, secondary, and tertiary amines are thereby produced.Recommanded Product: 3-Aminopropan-1-ol
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