Growth, Characterization and DFT Calculations on 2-Amino-6-Methylpyridinium Hydrogen Glutarate

Abstract

Single crystals of 2-amino-6-methyl pyridinium hydrogen glutarate (2A6MPHG) are grown using the slow evaporation technique. The structural determination was carried out by single crystal X-ray diffraction studies (SXRD) and it is found that 2A6MPHG belongs to the noncentrosymmetric space group P2 1 2 1 2 1 . The functional groups were analyzed by the Fourier transform infrared analysis. The absorption spectrum of the 2A6MPHG crystal was studied by UV-VIS studies. The quantum chemical calculations were carried out for the title compound using density functional theory (DFT) analysis.

Synthesis, antiproliferative activities, and DNA binding of coumarin‐3‐formamido derivatives

“…The bond length of the C(6)–C(7) bond is 1.3458(25) Å, which is a C═C double bond, corresponding to the C═C bond in coumarin‐3‐formyl‐(3‐(aminomethyl)pyridine (1.34(1) Å). [ 32 ] The bond lengths of the C(7)–C(8) and C(7)–C(16) bonds connected to the double bond are 1.4982(25) and 1.4536(26) Å, respectively. Electron withdrawal induces a decrease in the density of its electron cloud, which changes its bond length (>1.40 Å).…”