DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate
Mohammad Abdul Mumit, Tarun Kumar Pal, Md. Ashraful Alam, Md. Al‐Amin‐Al‐Azadul Islam, Subrata Paul, Md. Chanmiya Sheikh
Topics & Concepts
ChemistryHOMO/LUMONatural bond orbitalDensity functional theoryMolecular orbitalComputational chemistryMoleculeReactivity (psychology)Absorption spectroscopyMolecular geometryCrystallographyOrganic chemistryQuantum mechanicsPhysicsAlternative medicineMedicinePathologySynthesis and Characterization of Heterocyclic CompoundsSynthesis and biological activityNonlinear Optical Materials Research