European Journal of Chemistry 2015, 6(3), 248-253 | doi: https://doi.org/10.5155/eurjchem.6.3.248-253.1060 | Get rights and content






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Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations


Rafid Hmedan Al-Asadi (1) , Bahjat Ali Saeed (2,*) , Tarik Ali Fahad (3)

(1) Department of Chemistry, College of Education for Pure Sciences, University of Basrah, 61004, Iraq
(2) Department of Chemistry, College of Education for Pure Sciences, University of Basrah, 61004, Iraq
(3) Department of Chemistry, College of Education for Pure Sciences, University of Basrah, 61004, Iraq
(*) Corresponding Author

Received: 25 Mar 2014 | Revised: 31 May 2014 | Accepted: 10 Jun 2014 | Published: 30 Sep 2015 | Issue Date: September 2015

Abstract


Quantum mechanical calculations of geometries, energies and vibrational frequencies of organic mercury and tellurium compounds containing azomethine group, molecules a1-a5 and containing azo group, molecules a6-a10 have been undertaken using density functional theory. The optimized geometrical parameters such as bond lengths, bond angles and dihedral angles showed that only organomercuric compounds have planer structures. The calculation of the total energy and HOMO-LUMO energy gap were showed that organotellurium compounds have higher reactivity than the corresponding organomercuric compounds. As well it showed the HOMO orbitals are localized mainly on tellurium, nitrogen and bromine atoms moieties, while the LUMO of π nature are mostly located on the phenyl ring. The calculated vibrational frequencies of molecules a1 and a7 are in good agreement with experimental frequencies with correlation coefficient r2 value is 0.9875 and 0.9987, respectively.


Keywords


DFT; DNP; Organotellurium; Vibrational spectra; Computational study; HOMO-LUMO energy gap

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DOI: 10.5155/eurjchem.6.3.248-253.1060

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[1]. R. H. Al-Asadi
Synthesis and Molecular Structure Study of New Organotellurium and Organomercury Compounds Based on 4-Bromonaphthalen-1-amine
Russian Journal of General Chemistry  90(9), 1744, 2020
DOI: 10.1134/S1070363220090236
/


[2]. R. H. Al-Asadi, M. K. Mohammed, H. K. Dhaef
Mercuration and Telluration of 2-Fluoro-5-nitroaniline: Synthesis, Antibacterial, and Computational Study
Russian Journal of General Chemistry  90(4), 703, 2020
DOI: 10.1134/S1070363220040222
/


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How to cite


Al-Asadi, R.; Saeed, B.; Fahad, T. Eur. J. Chem. 2015, 6(3), 248-253. doi:10.5155/eurjchem.6.3.248-253.1060
Al-Asadi, R.; Saeed, B.; Fahad, T. Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations. Eur. J. Chem. 2015, 6(3), 248-253. doi:10.5155/eurjchem.6.3.248-253.1060
Al-Asadi, R., Saeed, B., & Fahad, T. (2015). Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations. European Journal of Chemistry, 6(3), 248-253. doi:10.5155/eurjchem.6.3.248-253.1060
Al-Asadi, Rafid, Bahjat Ali Saeed, & Tarik Ali Fahad. "Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations." European Journal of Chemistry [Online], 6.3 (2015): 248-253. Web. 27 Nov. 2020
Al-Asadi, Rafid, Saeed, Bahjat, AND Fahad, Tarik. "Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations" European Journal of Chemistry [Online], Volume 6 Number 3 (30 September 2015)

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DOI Link: https://doi.org/10.5155/eurjchem.6.3.248-253.1060

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