Crystal Structure and Spectroscopic Investigation of Bromofluoro- and Fluoroiodomethane

摘要

The solid states of bromofluoromethane (BFM) and fluoroiodomethane (FIM) are characterized by X-ray diffraction analysis and by Raman spectroscopy. The single crystals were obtained by crystallization in situ at low temperature. BFM and FIM crystallize in the space group I2/a and Abm2, respectively. The Raman spectra of both compounds were recorded in different aggregation states and at different temperatures. Quantum chemical calculations and the X-ray diffraction data are considered to describe the noncovalent interactions of both compounds in the solid state. These interactions are discussed in the context of the sigma-hole concept.