Spectral, structural, in silico ADMET biological, factor group, and molecular docking study of 2,6-dinitrophenol

Quantum mechanics was used to conduct a comprehensive examination of vibrational and molecular structure using HF and DFT simulations. HF and B3LYP methods reveal C-H bond lengths in 2,6-DNP range from 1.0799 to 1.4636 & Aring; and 1.0657 to 1.4548 & Aring;, respectively, harmonic vibration frequencies for 2,6-DNP vibration modes are excessively high when estimated using the 6-311++G(d) basis set at HF and B3LYP levels. Since the peak is larger and stronger than a free O-H vibration, the hydroxyl's stretching vibrations imply an intermolecular hydrogen link. Hydrogen bonding increases the in -plane O-H deformation vibration's wave number between 1440 and 1260 cm -1 . Experimental spectra of in -plane and out -of -plane C-H bending vibrations match theoretical positive and negative responses. The 2,6-DNP molecule's infrared spectrum shows C-N stretching at 1059 cm -1 . The HF/6-311++G(d.p) showed C-C stretching vibration bands at 1669, 1629, 1475, 1452, and 1410 cm -1 , which were within the intended range. Infrared spectra showed 2,6-DNP at 690 and 588 cm -1 . The predicted NO2 twisting vibration at 52 and 41 cm -1 is also seen. The Mulliken-Charges results, it will be possible to deduce the change in charge distribution caused by a basis set shift. From UV-Vis spectrum. UV-Vis spectra., the charge recombination should also be taken into account while designing and screening new effective molecules for experimenters. HOMO, LUMO energies and electronic charge transfer(ECT) enhance the description of local and global reactivity. According to the MESP diagram, it can be seen that H+ atoms show a positive potential field and oxygen atoms show a negative potential field. From the NMR analysis, the resulting chemical shift values are also consistent within a reasonable range. Upon the act of docking, all torsional rotational tension was alleviated. The oral administration, the molecule will be better absorbed from the GI tract, according to the ADMET & Drug -likeness characteristics.