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Chen, Yishan; Yao, Lifeng; Wang, Fan
Molecules (Basel, Switzerland), 03/2023, Letnik: 28, Številka: 6Journal Article
The dual binding behavior of the metallylenes THsub.2 (T = Si, Ge, Sn, Pb) with some selected Lewis acids (T'Hsub.3F, T' = Si, Ge, Sn, Pb) and bases (Nsub.2, HCN, CO, and Csub.6Hsub.6) has been investigated by using the high-level quantum chemical method. Two types (type-A and type-B) of tetrel-bonded complexes can be formed for THsub.2 due to their ambiphilic character. THsub.2 act as Lewis bases in type-A complexes, and they act as Lewis acids in type-B ones. CO exhibits two binding modes in the type-B complexes, one of which is THsub.2···CO and the other is THsub.2···OC. The THsub.2···OC complexes possess a weaker binding strength than the other type-B complexes. The THsub.2···OC complexes are referred to as the type-B2 complexes, and the other type-B complexes are referred to as the type-B1 complexes. The type-A complexes exhibit a relatively weak binding strength with Esub.int (interaction energy) values ranging from -7.11 to -15.55 kJ/mol, and the type-B complexes have a broad range of Esub.int values ranging from −9.45 to −98.44 kJ/mol. The Esub.int values of the type-A and type-B1 complexes go in the order SiHsub.2 > GeHsub.2 > SnHsub.2 > PbHsub.2. The AIM (atoms in molecules) analysis suggests that the tetrel bonds in type-A complexes are purely closed-shell interactions, and those in most type-B1 complexes have a partially covalent character. The EDA (Energy decomposition analysis) results indicate that the contribution values of the three energy terms go in the order electrostatic > dispersion > induction for the type-A and type-B2 complexes, and this order is electrostatic > induction > dispersion for the type-B1 complexes.
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