Synthesis, Spectral and Quantum-Chemical Studies on S-benzyl-β-N-(1-(4-fluorophenyl) ethylidene) dithiocarbazate

Abstract

S-benzyl-β-N-(1-(4-fluorophenyl)ethylidene)dithiocarbazate (HL), Schiff base of S-benzyl dithiocarbazate was synthesized by 1:1 condensation between S-benzyl dithiocarbazate and 4-Fluoroacetophenone. The Hard-Soft Schiff base (HL) was characterized by FT-IR, H1-NMR, Raman, and UV-VIS spectroscopic techniques. Theoretical quantum chemical calculations were performed using DFT in combination with B3LYP exchange correlation functional and 6-311++ G (d, p) basis sets level. The calculated values of chemical potential (µ), HOMO-LUMO energy gap, chemical hardness (ɳ), softness (S), ionization energy (IE), electron affinity (EA), dipole moment (D), electronegativity (χ), electrophilicity (ω) and relative stabilization energy of the compound were 0.30852 eV, 0.15928 eV, -0.1492 eV, 1.5341 eV, -0.22890 eV, -0.07962 eV, 3.4689 Debye, -0.30852 eV, -0.31883 eV and -1624.7264 eV respectively. Theoretically calculated parameters like H1-NMR, FT-IR, UV-VIS, Raman, are in good agreement with experimental results. Natural bond orbital analysis (NBO) is performed for HOMO-LUMO, charge delocalization, electrostatic potential and orbital contributions.