Experimental and Computational Investigations of 4-((E)-(2-Amino-5- Nitrophenylimino)Methyl)-5- (Hydroxymethyl)-2-Methylpyridin-3-Ol Schiff Base Derived from Vitamin B6 was written by Beyramabadi, S. A.;Khashi, M.;Morsali, A.;Gharib, A.;Chegini, H.. And the article was included in Journal of Structural Chemistry in 2018.COA of Formula: C8H10ClNO3 The following contents are mentioned in the article:
An unsym. tridentate Schiff base 4-((E)-(2-amino-5-nitrophenylimino)methyl)-5-(hydroxymethyl)- 2-methylpyridin-3-ol is newly synthesized and characterized exptl. Its geometrical parameters, the assignment of IR bands and NMR chem. shifts are also computed by the d. functional theory method. In addition, the atoms in mols. (AIM) anal. is employed to investigate its geometry. Only one of the diamine-NH2 groups undergoes the condensation reaction. In the structure of the synthesized Schiff base, the remaining amino group lies in the para position with respect to the nitro group (isomer 1). In both gas and solution phases, isomer 1 is more stable than isomer 2 with the meta orientation of the amino and nitro groups. The NMR chem. shifts and the AIM anal. show that isomer 1 is a more favorite structure for the synthesized Schiff base. It has no planar structure. The phenolic proton is engaged in the intramol. hydrogen bond with the azomethine nitrogen atom. The exptl. results are in good agreement with the theor. ones, confirming the validity of the optimized geometry. This study involved multiple reactions and reactants, such as 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride (cas: 65-22-5COA of Formula: C8H10ClNO3).
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride (cas: 65-22-5) belongs to alcohols. The oxygen atom of the strongly polarized O―H bond of an alcohol pulls electron density away from the hydrogen atom. This polarized hydrogen, which bears a partial positive charge, can form a hydrogen bond with a pair of nonbonding electrons on another oxygen atom. Converting an alcohol to an alkene requires removal of the hydroxyl group and a hydrogen atom on the neighbouring carbon atom. Dehydrations are most commonly carried out by warming the alcohol in the presence of a strong dehydrating acid, such as concentrated sulfuric acid.COA of Formula: C8H10ClNO3
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts