SPECTROSCOPIC EVIDENCE AGAINST CLASSICAL HALOGEN BONDING IN IODOBENZENE+DMF BINARY MIXTURES
The identification of blue shifts in halogen-bonded complexes is of great interest, which has led to numerous studies on the origin of this phenomenon. In this work, evidence against classical halogen bonding between iodobenzene (C6H6I) and dimethylformamide (DMF) was investigated using FTIR spectroscopy and quantum-chemical calculations. For the first time, the presence of an unconventional blue shift in rare halogen bonds was experimentally recorded in binary mixtures of iodobenzene + DMF. This blue shift was also theoretically confirmed via quantum-chemical calculations. Furthermore, the interaction was verified using excess infrared spectroscopy. In addition, the magnitude of the blue shift of the C-I bond was experimentally determined to be 6 cm-1 using infrared spectroscopy.
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