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چکیده
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The aspects of organotellurium compounds viz. ligand chemistry, supramolecular structure formations,biochemistry and applications in material science haveattracted many researchers in the recent past. [1-2].Over the past 10 years, interactions involving aromatic groups, such as aromatic-aromatic and aromatic-cation interactions, have been identified as non-covalent forces that occur naturally in bio-systems [3]. On the other hand, light-atom (lone pair) interactions have been indicated as being prevalent in stabilizing their crystal structures. Bibliographic reviews in the realm of heavy-atom structures of tellurium, tin, lead and arsenic systems have shown that well-defined aggregation patterns in dimensions that are not otherwise stabilized by other intermolecular interactions [4] .In this work we focused on possible interaction in H2Te...benzene, F2Te...benzene and (CH3)2T conformers for each one (Fig. 1). All calculations were performed using G09 package. Full geometry optimizations in the gas phase for all compounds were performed in the density functional theory (DFT) and ab initio framework, making use of M06-2x and Møller Plesset second order perturbation. The 6- 311++G** and TZVP basis sets were supplemented to estimate molecular geometries and interaction energies. Besides foe for further investigations the NBO analysis were done in M062x/TZVP on the most stable conformer of each {R2Te...benzene} system.The results show that the T -system of aromatic compounds represented the following order due to different groups: TeF2>Te (CH3)2> TeH2. Also, in spite of Te (CH3)2and TeH2systems displayed the positive value for IE, the TeF2 showed the negative value of IE.
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