Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of 3-hydroxy-6-methyl-2-nitropyridine was written by Karnan, M.;Balachandran, V.;Murugan, M.. And the article was included in Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy in 2012.Product Details of 15128-90-2 This article mentions the following:
The optimized mol. structure and corresponding vibrational assignments of 3-hydroxy-6-methyl-2-nitropyridine have been investigated using d. functional theory (DFT) B3LYP method with 6-311++G(d,p), 6-311++G(2d,2p) and 6-311++G(3d,3p) basis sets. Investigation of the relative orientation of the hydroxyl group with respect to the nitro group has shown that two conformers (O-cis) and (O-trans) exist. The vibrational anal. of the stable conformer of the title compound is performed by means of IR absorption and Raman spectroscopy in combination with theor. simulations. The mol. stability and bond strength were investigated by applying the natural bond orbital (NBO) anal. Information about the size, shape, charge d. distribution and site of chem. reactivity of the mol. has been obtained by mapping electron d. isosurface with electrostatic potential (ESP). The isotropic chem. shift computed by 1H and 13C NMR (NMR) chem. shifts of the HMNP calculated using the gauge invariant AO (GIAO) method also shows good agreement with exptl. observations. In the experiment, the researchers used many compounds, for example, 3-Hydroxy-6-methyl-2-nitropyridine (cas: 15128-90-2Product Details of 15128-90-2).
3-Hydroxy-6-methyl-2-nitropyridine (cas: 15128-90-2) belongs to pyridine derivatives. Pyridine has a conjugated system of six π electrons that are delocalized over the ring. The molecule is planar and, thus, follows the Hückel criteria for aromatic systems. Pyridine derivatives are also useful as small-molecule α-helix mimetics that inhibit protein-protein interactions, as well as functionally selective GABA ligands.Product Details of 15128-90-2