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Tetrel bond between X2TO (T= C, Si, Ge, Sn; X = H, F, Cl, Br, CH3) and CO2. An effective absorbent for CO2
  • Mingchang Hou,
  • Zhenbo Liu,
  • Qingzhong Li
Mingchang Hou
Yantai University
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Zhenbo Liu
Yantai University
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Qingzhong Li
Yantai University
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Abstract

Quantum chemical calculations are applied to study the complexes between X2TO (X=H, F, Cl, Br, CH3; T=C, Si, Ge, Sn) and CO2. The carbon atom of CO2 as a Lewis acid participates in the O•••C carbon bond, whereas its oxygen atom as a base engages in the O•••T tetrel bond with X2TO. Most of complexes are stabilized by a combination of both O•••C and O•••T interactions. The interaction energies are dependent on the nature of T and X atoms/groups. Both the electron-withdrawing halogen group and the electron-donating methyl group increase the interaction energy, up to 51 kJ/mol in F2SiO•••CO2. One F2SiO molecule can bind with different number of CO2 molecules from one to four; as the number of CO2 increases, the average interaction energy for each CO2 is decreased but it can contribute at least 27 kJ/mol stabilization energy. Therefore, silicon-containing molecules are good absorbents for CO2.

Peer review status:ACCEPTED

07 Feb 2020Submitted to International Journal of Quantum Chemistry
08 Feb 2020Submission Checks Completed
08 Feb 2020Assigned to Editor
10 Feb 2020Reviewer(s) Assigned
18 Feb 2020Review(s) Completed, Editorial Evaluation Pending
21 Feb 2020Editorial Decision: Revise Major
05 Mar 20201st Revision Received
05 Mar 2020Submission Checks Completed
05 Mar 2020Assigned to Editor
10 Mar 2020Reviewer(s) Assigned
26 Mar 2020Review(s) Completed, Editorial Evaluation Pending
01 Apr 2020Editorial Decision: Accept