Study of Electronic Transition of Complex Fe(III), Ni(II) and Zn(II)- 1,10-Phenanthroline: Modelling and UV-Vis Spectral Analysis

Abstract

Geometric modeling and geometric optimization of Fe(III)-1,10-phenantroline (Fe-Phen), NiII)-1,10-phenantroline (Ni-Phen) and Zn(II)-1,10-phenantroline (Zn-Phen) compounds have beencarried out computing using the semi-empirical method of PM3. The spectral measurements and thestudy of complex electronic compositions using the UV-Vis spectrophotometer and simulation ofZINDO/s (Zerner's Neglect of Differential Overlap) calculations. The optimum result of the geometry ofcomplex molecule found there is a change of charge in each complex with stable energy. The UV-Visspectra measurements showed λmax in the Fe-Phen complex: 315.50 nm, Ni-Phen complex: 325.00nm and Zn-Phen complex: 315.00 nm. The electronic transition occurring at these three complexesshows the transition characteristics of electrons at the level of the molecular orbitals π to π* and thedegree of the molecular orbitals n to π⃰. Electron transition energy in complex orbital molecules can beobserved in the energy changes of each molecular orbitals.