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- W4386473957 abstract "Abstrak Penelitian kimia komputasi dilakukan untuk mengetahui pemodelan struktur kompleks 1,10-fenantrolin dengan logam Fe, Cu, Co, Ni, Zn menggunakan metode DFT dan untuk mengetahui aktivitas kompleks 1,10-fenantroline dengan logam Fe, Cu, Co, Ni dan Zn pemodelan struktur telah dilakukan secara komputasi dengan menggunakan software ChemDraW Ultra 12.0 dan GaussView dengan basis set B3LYP/6-31G. Parameter yang diperoleh dari hasil optimasi adalah E HOMO, E LUMO, dengan energi total. Dari nilai E HOMO dan E LUMO yang diperoleh kemudian dihitung nilai energy Gap (∆E),potensial ionisasi(I), afinitas elektron(A), elektronegativitas ( x), hardness (ɳ), dan softness ( ). Perhitungan secara komputasi secara kimia menunjukan bahwa memodelkaan struktur Kompleks 1,10 Fenantrolin menggunakan metode DFT ( Density Finctional Theory) Nilai energi total untuk masing–masing Kompleks 1,10 Fenantrolin adalah Fe-Phen :115.272 kcal/mol, Cu-Phen: 114.711 kcal/mol, Co-Phen: 119,192, kcal/mol Ni-Phen:113,641 kcal/mol:Zn-Phen : 123.99 kcal/mol. Kata Kunci:        1,10 Fenantrolin, komputasi, DFT, E HOMO, E LUMO  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 E HOMO , E LUMO , with total energy. From the obtained E HOMO and E LUMO 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, Cu-Phen: 114,711 kcal /mol, Co-Phen: 119,192, kcal/mol Ni-Phen:113,641 kcal/mol:Zn-Phen : 123.99 kcal/mol. Keywords: 1,10 Phenanthroline, computation, DFT, E HOMO , E LUMO Â" @default.
- W4386473957 created "2023-09-07" @default.
- W4386473957 creator A5092737853 @default.
- W4386473957 date "2022-06-30" @default.
- W4386473957 modified "2023-10-06" @default.
- W4386473957 title "Studi Komputasi Kompleks 1,10-Fenantrolin dengan Logam Fe, Cu, Co, Ni dan Zn Menggunakan Metode Density Functional Theory (DFT)" @default.
- W4386473957 doi "https://doi.org/10.33387/jpku.v2i1.5018" @default.
- W4386473957 hasPublicationYear "2022" @default.
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