TITLE
THEORETICAL CHARACTERIZATION OF A IMIDAZOPHENANTHROLINE DERIVED LIGAND BY THE DENSITY FUNCTIONAL METHOD
AUTHOR(S)
Gühergül Uluçam
ABSTRACT
The biological and physiological activities of heterocyclic ligands are important research fields. As those ligands are components of many natural substances, their synthesis lead to the new products. The prior theoretical examination of ligands, to be synthesized, is necessary due to the fact that determining the proper experimental conditions and taking precautions against the possible experimental errors are necessary processes. Moreover, the theoretical calculations can model instable molecules and their trans-states, giving opportunity to simulate molecules and reaction mechanisms which cannot be observed experimentally. A new ligand with N and O donor atoms, namely (E)-N-(4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl)-1-(furan-2-yl)methanimine, was simulated using density functional theory. The base set was B3LYP/6-311G ++ (2d, p) in Gaussian G09w packet program. After the geometry of ligand was minimized, the NMR spectrum and FT-IR spectrum of the chemical were also calculated on the found structure. The bond lengths, bond angles, dihedral angles of the ligand together with the molecular electrostatic potential map, the Mulliken atomic charges, the dipole moments, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies were determined. The ligand can be supposed to make coordination bonds with two metal ions, and therefore became a good candidate of metal ion carrier, or catcher.
DOI
PAGES
273-278
DOWNLOAD
https://unitechsp.tugab.bg/images/2023/7-FH/s16_p59_v1.pdf
How to cite this article:
Gühergül Uluçam, THEORETICAL CHARACTERIZATION OF A IMIDAZOPHENANTHROLINE DERIVED LIGAND BY THE DENSITY FUNCTIONAL METHOD, Proceedings of International Scientific Conference “UNITECH 2023” – Gabrovo, 273-278