Comparison of triel bonds with different chalcogen electron donors: Its dependence on triel donor and methyl substitution |
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Authors: | Zongqing Chi Qingzhong Li Hai-Bei Li |
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Institution: | 1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, People's Republic of China;2. School of Ocean, Shandong University, Weihai, People's Republic of China |
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Abstract: | The complexes between R3Tr (Tr = B, Al, and Ga; R = H, F, Cl, and Br) and H2X (X = O, S, and Se) were theoretically studied. The interaction energies of R3Al⋯H2X and R3Ga⋯H2X are consistent with the electronegativity of the halogen atom R (R ≠ H), but an opposite dependence is found for R3B⋯H2X. The triel bond of R3Tr⋯H2X is weaker for the heavier chalcogen donor. The dependence of triel bonding strength on the triel atom is complicated, depending on the nature of R and X. The methyl substitution of H2X causes a substantial increase in the interaction energy from −5.74 kcal/mol to −22.88 kcal/mol, and its effect is relevant to the nature of Tr, X, and R groups. For the S and Se donors, the increased percentage of interaction energy is almost the same due to the methyl substitution, which is larger than that of the O analogue. In most triel-bonded complexes, electrostatic dominates and polarization has comparable contribution. However, polarization plays a dominant role in R3B⋯ and R3B⋯ (R = Cl and Br; R′ = H and Me). |
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Keywords: | AIM methyl substitution NBO triel bond |
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