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2015•Engineering and Technology JournalOpen access

Synthesis and Theoretical Study of Some 2,4,6 Trihydroxyacetophenone Schiff base Ligandes

Rashed Taleb Rashee, Mohammed Shamil Ali, Hadeel Salah Mansoor, Hasan R. Obayes, Abdulnasser M. Al-Gebori

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Abstract

Schiff bases have been synthesized, identified by FTIR and ultraviolet-visible (UV-Visible) spectroscopy. The theoretical calculations of Schiff base were studied through the optimized structures of the Schiff base ligand was obtained by density functional theory at the B3LYP/6-31G level. Also total energy, heats of formation, dipole moment, point group, molecular orbital's energy of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) , energy gaps (Eg) and ΔG reaction were calculated. Here we suggest the optimized structure for the studied Schiff base. The theoretical study and based on the results of density function theory (DFT), L1 possess higher stability state compared with other Schiff bases studied.

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Schiff bases have been synthesized, identified by FTIR and ultraviolet-visible (UV-Visible) spectroscopy. The theoretical calculations of Schiff base were studied through the optimized structures of the Schiff base ligand was obtained by density functional theory at the B3LYP/6-31G level. Also total energy, heats of formation, dipole moment, point group, molecular orbital's energy of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) , energy gaps (Eg) and ΔG reaction were calculated. Here we suggest the optimized structure for the studied Schiff base. The theoretical study and based on the results of density function theory (DFT), L1 possess higher stability state compared with other Schiff bases studied.

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Available abstract

Schiff bases have been synthesized, identified by FTIR and ultraviolet-visible (UV-Visible) spectroscopy. The theoretical calculations of Schiff base were studied through the optimized structures of the Schiff base ligand was obtained by density functional theory at the B3LYP/6-31G level. Also total energy, heats of formation, dipole moment, point group, molecular orbital's energy of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) , energy gaps (Eg) and ΔG reaction were calculated. Here we suggest the optimized structure for the studied Schiff base. The theoretical study and based on the results of density function theory (DFT), L1 possess higher stability state compared with other Schiff bases studied.

Key concepts: Schiff base, HOMO/LUMO, Density functional theory, Chemistry, Molecular orbital, Dipole, Ligand (biochemistry), Fourier transform infrared spectroscopy

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Synthesis and Theoretical Study of Some 2,4,6 Trihydroxyacetophenone Schiff base Ligandes — Research Paper | ScholarLens