Synthesis, Spectral, Characterization, DFT and Biological Studies of New 3-[(3-Chlorophenyl)-hydrazono]-pentane-2,4-dione Metal Complexes

Abstract

ABSTRACT. A new series of metal complexes of V(IV), Pd(II), Pt(IV), Ce(IV) and U(VI) with 3-[(3-chlorophenyl)-hydrazono]-pentane-2,4-dione (Cphpd) were synthesized and characterized by elemental analysis, molar conductivity, magnetic moment measurements, UV-vis, FT-IR and 1 H NMR as well as TG-DTG techniques. The data indicated that the Cphpd acts as a bidentate ligand through the hydrazono nitrogen and one keto oxygen. The kinetic parameters have been evaluated by using Coats Redfern (CR) and Horowitz-Metzeger (HM) methods. The thermodynamic data reflected the thermal stability for all complexes. The calculated bond length and the bond stretching force constant, F(U=O), values for UO 2 bond are 0.775 Å and 286.95 Nm −1 . The bond lengths, bond angles, dipole moment and the lowest energy model structure of the complexes have been determined with DFT calculations. The antimicrobial activity of the synthesized ligand and its complexes were screened.

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“…[32,35] The shift of the absorption bands to higher values (bathochromic shift) and to lower values (hypsochromic shift) and presence of new bands in the spectra of complexes indicate that the formation of their metal complexes. In addition, the existence of new peaks in the range 505-515 nm that can be ascribed to ligandmetal charge transfer [36][37][38] and the development of new bands in the range 610-645 nm in all complexes except complex (6) can be ascribed to d-d transition. [39][40][41][42] The absorbance spectrum of complex (1) (with magnetic 5.36 B.M.)…”

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“…The transition at 432 nm is owing to an influence of 98.68% due to (π‐π*) transition, [ 71,72 ] and the other excitation band at 355 nm is caused by engagement of 69.68% due to (π‐π*) transition. [ 73,74 ] The upright excitation energy states S0 → S2 and S0 → S2 are the only satisfactory efficient oscillator strengths transition states. Figure 7 shows the concepts for the highest energy transitions.…”

“…Because of consecutive transitions, three bands are found in the spectrum of Ni‐L1 (1:1) chelate (Figure 8) at 365 nm for the evolution from HOMO − 3 to LUMO, 373 nm for the transition from HOMO to LUMO + 2, and 466 nm for the alteration from HOMO to LUMO. The transition at 466 nm is owing to a 68.27% due to (d‐d) transition, [ 72,74 ] whereas the excitation band observed at 373 nm relates to a 58.15% commitment from a transition of (π‐π*), [ 71,72 ] and the last excitation band at 365 nm matches to a 55.58% contribution due to (n‐π*). [ 73,74 ] The straight‐up excitation energy stages S0 → S4, S0 → S3, and S0 → S1 are the individual transitions with profound oscillator strengths that have been decided upon.…”

“…The transition at 466 nm is owing to a 68.27% due to (d‐d) transition, [ 72,74 ] whereas the excitation band observed at 373 nm relates to a 58.15% commitment from a transition of (π‐π*), [ 71,72 ] and the last excitation band at 365 nm matches to a 55.58% contribution due to (n‐π*). [ 73,74 ] The straight‐up excitation energy stages S0 → S4, S0 → S3, and S0 → S1 are the individual transitions with profound oscillator strengths that have been decided upon. Figure 8 shows two bands for Ni‐L2 (1:1) chelate at 384 nm for the move from HOMO to LUMO + 2 and 482 nm for the change from HOMO to LUMO.…”

“…Figure 8 shows two bands for Ni‐L2 (1:1) chelate at 384 nm for the move from HOMO to LUMO + 2 and 482 nm for the change from HOMO to LUMO. The excitation band at 482 nm is owing to a 68.27% support from the (d‐d) transition, [ 73,74 ] and the other excitation band at 384 nm is due to a 67.22% provision states that have elevated oscillator strengths. Four bands originated in the TD‐DFT spectrum of Ni‐L3 (1:1) chelate (Figure 8) at 370 nm for the changeover from HOMO − 3 to LUMO, 378 nm for the transition from HOMO to LUMO + 2, 460 nm for the transition from HOMO to LUMO, and 493 nm for the shift from HOMO − 1 to LUMO.…”