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چکیده
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DFT calculation at B3LYP-D3/aug-cc-pVDZ computational level was applied to analyze intermolecular interactions in R2Se C6H6 M+ (M+ = Li+, Na+ and R = H, CH3) triads and their two considered conformers, which are connected via Se p and cation p interactions. The corresponding dyads were also studied to get better insight into the features of these systems. Molecular geometries and binding energies of dyads and triads were investigated at the B3LYP-D3/aug-cc-pVDZ computational level. To comprehend the nature of chalcogen p and cation p interaction, various analysis like synergetic energies, natural bond orbital and electron localization function analyses were performed. The data also showed that the cation p interaction in one side of p system reduces the strength of Se p interaction in other side. As expected, triads with different cations show following order in stabilization energy: Li+ > Na+.
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