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- W2361870626 abstract "Ab initio quantum chemistry methods were employed to investigate the formation of linear halogen bonds O/S…X—Y between H2O or H2S and dihalogen molecules.The calculation results demonstrated that the formation of the halogen bonds led to an increase in the X—Y bond length and a red shift in its frequency in all complexes.Topological analysis of electron density indicated that the halogen bond interaction in the complexes was the closed shell interaction.Natural bond orbital(NBO) analysis demonstrated that the frequency red shift of the X—Y bond was the result of the intermolecular charge transfer caused by the intermolecular hyperconjugation n(O/S) →σ*(X—Y)." @default.
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- W2361870626 date "2012-01-01" @default.
- W2361870626 modified "2023-09-27" @default.
- W2361870626 title "Theoretical Study of Halogen Bonds Between H_2O or H_2S and Dihalogen Molecules" @default.
- W2361870626 hasPublicationYear "2012" @default.
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