Experimental spectral investigations for structural, electronic, topological properties and molecular docking studies of 2-cyclohexylidene hydrazine carbaxamide

Abstract

The compound 2-cyclohexylidene hydrazine carbaxamide (2CHHC) was investigated and analyzed using computational analyses based on DFT. The molecular structure and geometry were evaluated. The 2CHHC's FT-IR and FT–Raman spectra are obtained. Topographic characteristics including Laplacian electron density are being estimated by AIM theory. The NBO evaluation method is used to find donor-acceptor interactions. ELF and LOL were being used to quantify the electron density at bonding and anti - bonding sites. NCI analysis demonstrates the presence of weak Van der Waals interactions, strong attractive hydrogen and halogen bonds and repulsive steric interactions in the compound. The reactivity descriptor and Fukui functions are anticipated to depict the chemical reactivity premises of 2CHHC. The optimal ligand protein interactions of 2CHHC were reported using docking analysis.