STUDI KOMPUTASI KOMPLEKS 1,10-FENANTROLIN DENGAN LOGAM Fe, Cu, Co, Ni dan Zn MENGGUNAKAN METODE DENSITY FUNCTIONAL THEORY (DFT)

Abstract

Computational chemistry research was conducted to determine the structural modeling of the 1.10-phenanthroline complex with Fe, Cu, Co, Ni, Zn using the DFT method and to determine the activity of the 1,10-phenanthroline complex with Fe, Cu, Co, Ni and Zn metals. Has been done computationally using the software ChemDraW Ultra 12.0 and GaussView with the base set B3LYP/6- 31G. The parameters obtained from the optimization results are EHOMO, ELUMO, with total energy. From the obtained EHOMO and ELUMO values, the energy gap(∆E), ionization potential(I), electron affinity(A), electronegativity(x), hardness(ɳ), and softness(σ) were calculated. Computational chemical calculations show that modeling the structure of the 1,10 phenanthroline complex using the DFT (Density Finctional Theory) method. The total energy value for each 1,10 phenanthroline complex is Fe-Phen :115,272 kcal/mol, CuPhen: 114,711 kcal /mol, Co-Phen: 119,192, kcal/mol Ni-Phen:113,641 kcal/mol:Zn-Phen : 123.99 kcal/mol.