Abstract
As part of this study, the vibrational properties of 3H4NB were examined. Comparing observed and simulated vibrational spectra allowed for the identification of characteristic frequencies and the attribution of band names. For the density functional theory (DFT) calculations, the LSDA functional with 6-311++G(d,p) degree of approximation was used. Furthermore, the same level of theory was used to calculate molecular orbitals such as natural bond orbitals (NBOs) and the HOMO-LUMO energy gap. The condensed Fukui function and the molecular electrostatic potential (MEP) surface were used to determine the relative electrophilicity and nucleophilicity of the current molecule. Intermolecular hydrogen bonding interactions are studied using Hirshfeld surface analysis and fingerprint plots. Molecular docking analysis was used to investigate the compound's biological activities. The hydrogen bond active binding residues and binding energy of a chosen chemical with carcinogenic activity targets were examined.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have