Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis

Year 2020, Volume: 7 Issue: 1, 155 - 168, 15.02.2020

Khusna Arif Rakhman Zulkifl Zam Zam Sudir Umar Muhammad İkhlas Abdjan

https://doi.org/10.18596/jotcsa.589848

Abstract

Geometric modeling and
geometric optimization of Fe (III)-1.10-Phenantroline (Fe-Phen), Ni (II)-1.10-Phenantroline
(Ni-Phen) and Zn (II)-1.10-Phenantroline (Zn-Phen) compounds have been carried
out computing using the semi-empirical method of PM3. The spectral measurements
and the study of complex electronic compositions using the UV-Vis spectrophotometer
and simulation of ZINDO/s (Zerner's
Neglect of Differential Overlap) calculations.
The optimum result of the geometry of complex molecule found there is a change
of charge in each complex with stable energy. The UV-Vis spectra measurements
showed λmax in the Fe-Phen complex: 315.50 nm, Ni-Phen complex: 325.00 nm and
Zn-Phen complex: 315.00 nm. The electronic transition occurring at these three
complexes shows the transition characteristics of electrons at the level of the
molecular orbitals π to π* and the degree of the molecular orbitals n to π⃰.
Electron transition energy in complex orbital molecules can be observed in the
energy changes of each molecular orbitals.

Keywords

1.0-Phenantroline, Complex ion, Semi-Empirical method, ZINDO/s

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