New organotellurium compounds based on camphor, aniline and ptoluidine: preparation, characterization, and theoretical study | ||||
| Egyptian Journal of Chemistry | ||||
| Article 3, Volume 65, Issue 2, February 2022, Page 19-27 PDF (1.15 MB) | ||||
| Document Type: Original Article | ||||
| DOI: 10.21608/ejchem.2021.79236.3893 | ||||
 View on SCiNiTO | ||||
| Author | ||||
Nuha H. Al-Saadawy 
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| Chemistry, college of science, university of Thi-Qar, Nassiriya, Iraq | ||||
| Abstract | ||||
| The present study involved the preparation of organomercury and organotellurium compounds derived from camphor and (2-amino-5-methylphenyl) mercury (II) chloride and their derivatives by a condensation reaction. Characterization of the studied compounds was carried out using infrared spectrum (IR), proton nuclear magnetic resonance spectrum (1H NMR), and elemental analysis (C.H.N). The molecular structure of the organotellurium compounds was investigated using the density functional theory with hybrid functional (B3LYP) and the basis set 3-21G. Geometrical structure, HOMO surfaces, LUMO surfaces, and energy gap have been produced throughout the geometry optimization. The molecular geometry and contours for the organotellurium compounds were investigated throughout the geometrical optimization. The donor and acceptor properties have been studied by comparing the highest occupied molecular orbital energies (HOMO) of organotellurium compounds. The electronegativity, electrophilicity, Ionization potential, electron affinity, Chemical Hardness, and Chemical softness for the organotellurium compounds was calculated for the molecules under the study. | ||||
| Keywords | ||||
| organotellurium; camphor; mercury chloride; aniline; HOMO; LUMO; DFT | ||||
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