Issue 24, 2022

An accurate vibrational signature in halogen bonded molecular crystals

Abstract

The far infrared (FIR) and Raman fingerprints of the halogen bond in two representative 1D halogen bonded networks based on the recognition of TFIB, tetrafluorodiiodobenzene, with piperazine or azopyridine, have been accurately identified. It was demonstrated that the signature of the halogen bonding in the solid state, especially the N⋯I signal can be simply and directly evidenced in the far infrared region. The DFT theoretical calculations identified the N⋯I interaction in the molecular crystals and allowed estimation of the corresponding energies and distances of the involved halogen bonds, in accordance with the cristallographic data.

Graphical abstract: An accurate vibrational signature in halogen bonded molecular crystals

Supplementary files

Article information

Article type
Paper
Submitted
21 Mar 2022
Accepted
06 Jun 2022
First published
07 Jun 2022

Phys. Chem. Chem. Phys., 2022,24, 15103-15109

An accurate vibrational signature in halogen bonded molecular crystals

H. Kalout, Z. Boubegtiten-Fezoua, F. Maurel, P. Hellwig and S. Ferlay, Phys. Chem. Chem. Phys., 2022, 24, 15103 DOI: 10.1039/D2CP01336C

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