ZINDO/S Calculations and Resonance Raman Spectra of the Bis(2,6-diacetylmethyliminepyridine)iron(II) Complex

Toma, Henrique E.; Kuwabara, Izaura Hiroko; Faria, Dalva Lúcia Araújo de

doi:10.5935/0103-5053.19960078

Cited by 4 publications

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“…Modeling of complex ion has been done using the method of semi-empirical ZINDO/s to analyze the electronic and energy transitions of HOMO and LUMO (14). HOMO and LUMO energy analysis is required as information/reference to know the transfer of charge in a molecule (15).…”

Section: Introductionmentioning

confidence: 99%

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

Rakhman

Zam

Umar

et al. 2020

Journal of the Turkish Chemical Society Section A: Chemistry

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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.

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Section: Introductionmentioning

confidence: 99%