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Tetrel-Bond Interactions Involving Metallylenes TH 2 (T = Si, Ge, Sn, Pb): Dual Binding Behavior.
- Source :
-
Molecules . Mar2023, Vol. 28 Issue 6, p2577. 19p. - Publication Year :
- 2023
-
Abstract
- The dual binding behavior of the metallylenes TH2 (T = Si, Ge, Sn, Pb) with some selected Lewis acids (T'H3F, T' = Si, Ge, Sn, Pb) and bases (N2, HCN, CO, and C6H6) 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 TH2 due to their ambiphilic character. TH2 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 TH2···CO and the other is TH2···OC. The TH2···OC complexes possess a weaker binding strength than the other type-B complexes. The TH2···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 Eint (interaction energy) values ranging from –7.11 to –15.55 kJ/mol, and the type-B complexes have a broad range of Eint values ranging from −9.45 to −98.44 kJ/mol. The Eint values of the type-A and type-B1 complexes go in the order SiH2 > GeH2 > SnH2 > PbH2. 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *LEWIS bases
*TIN
*LEWIS acids
*INTERMOLECULAR interactions
*THORIUM
Subjects
Details
- Language :
- English
- ISSN :
- 14203049
- Volume :
- 28
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Molecules
- Publication Type :
- Academic Journal
- Accession number :
- 162784871
- Full Text :
- https://doi.org/10.3390/molecules28062577