Spectro-Thermal Characterization, DFT Calculations and Antimicrobial Activities of Oxime Ligand and Its Mn(II) & Co(II) Metal Complexes DOI Open Access
Reema Chand, M.F. Ahmed,

Bibhesh K. Singh

и другие.

Journal of Advanced Chemical Sciences, Год журнала: 2025, Номер 11(1), С. 832 - 837

Опубликована: Март 16, 2025

An appropriate conventional method was employed to synthesize a new oxime-based ligand, 2,4-dihydroxybenzaldehyde oxime, and its transition metal (II) complexes with Mn Co ions. The coordination behavior, bonding nature, crystal structures of these were elucidated using spectroscopic techniques, including FT-IR, UV-Visible, powder X-ray diffraction. UV-Visible spectral analysis suggests that both exhibit an octahedral geometry. Additionally, molecular modeling through Density Functional Theory (DFT) calculations provided detailed insights into their electronic properties, stability trends, potential reactivity. optimized structural parameters, bond lengths angles, determined DFT the B3LYP functional 6-31G**, 6-311G**(d,p), LanL2DZ basis sets.

Язык: Английский

Spectro-Thermal Characterization, DFT Calculations and Antimicrobial Activities of Oxime Ligand and Its Mn(II) & Co(II) Metal Complexes DOI Open Access
Reema Chand, M.F. Ahmed,

Bibhesh K. Singh

и другие.

Journal of Advanced Chemical Sciences, Год журнала: 2025, Номер 11(1), С. 832 - 837

Опубликована: Март 16, 2025

An appropriate conventional method was employed to synthesize a new oxime-based ligand, 2,4-dihydroxybenzaldehyde oxime, and its transition metal (II) complexes with Mn Co ions. The coordination behavior, bonding nature, crystal structures of these were elucidated using spectroscopic techniques, including FT-IR, UV-Visible, powder X-ray diffraction. UV-Visible spectral analysis suggests that both exhibit an octahedral geometry. Additionally, molecular modeling through Density Functional Theory (DFT) calculations provided detailed insights into their electronic properties, stability trends, potential reactivity. optimized structural parameters, bond lengths angles, determined DFT the B3LYP functional 6-31G**, 6-311G**(d,p), LanL2DZ basis sets.

Язык: Английский

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