Al Mokhtar Lamsabhi; Mo, Otilia; Yanez, Manuel published an article in 2021. The article was titled ãPerturbating intramolecular hydrogen bonds through substituent effects or non-covalent interactionsã? and you may find the article in Molecules.Computed Properties of C4H11NO The information in the text is summarized as follows:
An anal. of the effects induced by F, Cl, and Br-substituents at the α-position of both, the hydroxyl or the amino group for a series of amino-alcs., HOCH2(CH2)nCH2NH2 (n = 0-5) on the strength and characteristics of their OH···N or NH···O intramol. hydrogen bonds (IMHBs) was carried out through the use of high-level G4 ab initio calculations For the parent unsubstituted amino-alcs., it is found that the strength of the OH···N IMHB goes through a maximum for n = 2, as revealed by the use of appropriate isodesmic reactions, natural bond orbital (NBO) anal. and atoms in mols. (AIM), and non-covalent interaction (NCI) procedures. The corresponding IR (IR) spectra also reflect the same trends. When the α-position to the hydroxyl group is substituted by halogen atoms, the OH···N IMHB significantly reinforces following the trend H < F < Cl < Br. Conversely, when the substitution takes place at the α-position with respect to the amino group, the result is a weakening of the OH···N IMHB. A totally different scenario is found when the amino-alcs. HOCH2(CH2)nCH2NH2 (n = 0-3) interact with BeF2. Although the presence of the beryllium derivative dramatically increases the strength of the IMHBs, the possibility for the beryllium atom to interact simultaneously with the O and the N atoms of the amino-alc. leads to the global min. of the potential energy surface, with the result that the IMHBs are replaced by two beryllium bonds. In the part of experimental materials, we found many familiar compounds, such as 4-Aminobutan-1-ol(cas: 13325-10-5Computed Properties of C4H11NO)
4-Aminobutan-1-ol(cas: 13325-10-5) is used in the synthesis of NSAIDs with anti-inflammatory properties. Also used in the synthesis of polyamine transport ligands with specificity against human cancers allowing easy access to specific cancer cells.Computed Properties of C4H11NO
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts