Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations
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...
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| Format: | Article |
| Language: | English |
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University of Baghdad, College of Science for Women
2013-09-01
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| Series: | مجلة بغداد للعلوم |
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| Online Access: | http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615 |
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| author | Baghdad Science Journal |
| author_facet | Baghdad Science Journal |
| author_sort | Baghdad Science Journal |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-d4c9ba45e18349f68d07313bd417ebc3 |
| institution | Kabale University |
| issn | 2078-8665 2411-7986 |
| language | English |
| publishDate | 2013-09-01 |
| publisher | University of Baghdad, College of Science for Women |
| record_format | Article |
| series | مجلة بغداد للعلوم |
| spelling | doaj-art-d4c9ba45e18349f68d07313bd417ebc32025-08-20T03:57:43ZengUniversity of Baghdad, College of Science for Womenمجلة بغداد للعلوم2078-86652411-79862013-09-0110310.21123/bsj.10.3.1041-1049Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical CalculationsBaghdad Science JournalDensity 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.http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615Tellurium, vibrational spectra, DFT, stability |
| spellingShingle | Baghdad Science Journal Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations مجلة بغداد للعلوم Tellurium, vibrational spectra, DFT, stability |
| title | Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations |
| title_full | Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations |
| title_fullStr | Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations |
| title_full_unstemmed | Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations |
| title_short | Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations |
| title_sort | comparing study of the stability and spectral properties vibrations for some tellurium iv compounds containing cycloctadienyl group by quantum mechanical calculations |
| topic | Tellurium, vibrational spectra, DFT, stability |
| url | http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615 |
| work_keys_str_mv | AT baghdadsciencejournal comparingstudyofthestabilityandspectralpropertiesvibrationsforsometelluriumivcompoundscontainingcycloctadienylgroupbyquantummechanicalcalculations |