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- W4307860995 endingPage "140158" @default.
- W4307860995 startingPage "140158" @default.
- W4307860995 abstract "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 OH∙∙∙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." @default.
- W4307860995 created "2022-11-06" @default.
- W4307860995 creator A5021292806 @default.
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- W4307860995 date "2022-12-01" @default.
- W4307860995 modified "2023-09-26" @default.
- W4307860995 title "Complexes of carbon dioxide with methanol and its monohalogen-substituted: Beyond the tetrel bond" @default.
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- W4307860995 doi "https://doi.org/10.1016/j.cplett.2022.140158" @default.
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