Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations

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Manal Obaid Hamza
Abdel-Amir M. Finjan

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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Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations. Baghdad Sci.J [Internet]. 2013 Sep. 1 [cited 2024 Mar. 29];10(3):1041-9. Available from: https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615
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How to Cite

1.
Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations. Baghdad Sci.J [Internet]. 2013 Sep. 1 [cited 2024 Mar. 29];10(3):1041-9. Available from: https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615

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