Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations Manal Obaid Hamza|Abdel-Amir M. Finjan

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Baghdad Science Journal

Abstract

Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

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1.
Journal BS. Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations: Manal Obaid Hamza|Abdel-Amir M. Finjan. Baghdad Sci.J [Internet]. 2013Sep.1 [cited 2021Aug.2];10(3):1041-9. Available from: https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615
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