The π‐hole tetrel bond between<scp>X₂TO</scp>and<scp>CO₂</scp>: Substituent effects and its potential adsorptivity for<scp>CO₂</scp>

Abstract Quantum chemical calculations are applied to study the complexes between X 2 TO (X = H, F, Cl, Br, CH 3 ; T = C, Si, Ge, Sn) and CO 2 . The carbon atom of CO 2 as a Lewis acid participates in the C···O carbon bond, whereas its oxygen atom as a base engages in the O···T tetrel bond with X 2 TO. Most of complexes are stabilized by a combination of both C···O and O···T interactions. The interaction energy increases in the T = C &lt; Ge &lt; Sn &lt; Si sequence for most complexes. Both the electron‐withdrawing halogen group and the electron‐donating methyl group increase the interaction energy, up to 51 kJ/mol in F 2 SiO···CO 2 . One F 2 SiO molecule can bind with different numbers of CO 2 molecules (1–4); as the number of CO 2 molecules increases, the average interaction energy for each CO 2 decreases and each CO 2 molecule can contribute with at least 27 kJ/mol. Therefore, silicon‐containing molecules are good absorbents for CO 2 .

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