2025, Vol. 6, Issue 1, Part C
Theoretical Studies of Pyrrole Based Schiff Base Ligand with Transition Metal Ions
Author(s): Meenakshi and Vijay Dangi
Abstract: Theoretical investigation of the pyrrole-based Schiff base ligand, MPPy and its complexes with divalent metal ions was conducted using the Density Functional Theory (DFT) method for geometry optimization and Frontier Molecular Orbital (FMO) calculations. TD-DFT calculations were executed by taking the assistance of B3LYP hybrid functional along with the 6-311G (d,p) basis set. All the calculations were conducted under gas-phase conditions. FMO calculations reveal that all the metal complexes show lesser energy gap than that of free ligand.
Pages: 182-184 | Views: 74 | Downloads: 38
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How to cite this article:
Meenakshi, Vijay Dangi. Theoretical Studies of Pyrrole Based Schiff Base Ligand with Transition Metal Ions. J Res Chem 2025;6(1):182-184.
