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Complexes of carbon dioxide with methanol and its monohalogen-substituted: Beyond the tetrel bond
Chemical Physics Letters Số , năm 2022 (Tập 809, trang -)
ISSN: 92614
ISSN: 92614
DOI:
Tài liệu thuộc danh mục:
Article
English
Từ khóa: Binding energy; Bromine compounds; Complexation; Hydrogen bonds; Ions; Methanol; Bonding characteristics; Bonding nature; CCSD; DFT-based; Effect of halogen substitution; Halogenated methanol; Non-covalent interaction; Tetrel bond; Tetrels; Carbon dioxide
Tóm tắt tiếng anh
This work aims to investigate a significant change in the bonding feature of CO2 complexes that turns from the C∙∙∙O tetrel bond to the O[sbnd]H∙∙∙O hydrogen one due to the effect of halogen-substitution into methanol. The behavior and bonding nature of noncovalent interactions are thoroughly analyzed and discussed. The binding energies were calculated at various methods and extrapolated to the CCSD(T)/CBS. Among DFT-based methods, the B3LYP-D3 is incredibly effective in calculating the binding energy of CH2XOH-CO2 (X = F, Cl, Br) complexes. This work would provide insight into the effect of halogen substituents on the bonding characteristics of noncovalent interactions. © 2022 Elsevier B.V.
