Review Reports

Round 1

Reviewer 1 Report

Comments and Suggestions for Authors

The present Short Note reports on a new halogen-bonded cocrystal obtained from a dipyridyl-thiadiazole derivative and 1,4-diiodotetrafluorobenzene. The crystal structure of the cocrystal is determined by single-crystal X-ray diffraction and also characterized by FT-IR spectra. The structural work is performed with high level of accuracy and the results are clearly presented.

My only concern is the description of the present halogen-bonded cocrystal as a ‘charge-transfer’ adduct. According to Politzer’s studies, halogen bond is normally described as an electrostatic interaction, though Valence Bond calculations by Shaik and coworkers have demonstrated that charge-transfer contributions can be relevant particularly for strong halogen bonds. This should not the case for the present cocrystal, as appears from the reported N…I distances.

Minor remarks:

1)      Literature on halogen bond is totally lacking. Some pioneering works on this interaction and its use to create self-assembled supramolecular architectures, particularly those based on the classical dipyridyl scaffold, should be mentioned.

2)      The formation of the present cocrystal cannot be described as a reaction.

3)      Line 79: in the formula of compound 1 L2 should be L1.

4)      Line 93: the CSD version should be specified.

Author Response

Please see the attachment.

Author Response File: Author Response.pdf