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- W955619550 abstract "The halogen-bonded complexes of iodobenzene and its derivatives with HCN have been used to study the non-additivity of F substituent using quantum chemical calculations in views of interaction energy and binding distance. The F substitution in iodobenzene strengthens the halogen bond, depending on the substitution number and position of F atom in the aromatic ring. The enhancement of F substituent has been analyzed by means of molecular electrostatic potential, electron density, charge transfer, and orbital interaction. The good linear relationship between the interaction energy and these terms has been found. There is non-additivity for the F substituent in strengthening the halogen bond. Energy decomposition indicates that the electrostatic interaction plays a dominant role in enhancing the halogen bond." @default.
- W955619550 created "2016-06-24" @default.
- W955619550 creator A5043048700 @default.
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- W955619550 date "2015-10-01" @default.
- W955619550 modified "2023-10-14" @default.
- W955619550 title "Non-additivity of F substituent in enhancing the halogen bond in C6H5I⋯NCH" @default.
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- W955619550 doi "https://doi.org/10.1016/j.comptc.2015.07.024" @default.
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