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

Baghdad Science Journal

关键词: Tellurium, vibrational spectra, DFT, stability;   

DOI  :  10.21123/bsj.10.3.1041-1049

来源: DOAJ

【 摘 要 】

Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis setand 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 tableat optimized geometrical structures.

【 授权许可】

Unknown