Synthesis, Structure and Physical Properties of (trans-TTF-py2)1.5(PF6)·EtOH: A Molecular Conductor with Weak CH∙∙∙N Hydrogen Bondings
and Hiroaki Iguchi 1,*Round 1
Reviewer 1 Report
The study seems to be technically well conducted, however, the English language needs serious improvement, and it is difficult to make sense of the possible actual meaning of some sentences. The following are lines where suggested modifications are needed:
Line 37) what is association-dissociation energy?. Is this average the bond energy of hydrogen bonds? Explain or re-write.
Line 76) what is F2? structure factor square? define instead of using that symbol only.
Line 78) ... using the Gaussian 16 package
Line 80) unclear meaning, re-write
Line 91) remove "with a little modification", and indicate explicitly which is the modification
Line 126) is the TTF-py2 reactant a mixture of cis and trans isomers?. Indicate that explicitly.
Figure 1) the shifts between stacks of molecules in (c) cannot be given in meV. Indicate in the figure caption what are the A and B layers.
Table 1) indicate which of the distances are shorter than the van der Waals radii sum. Those S...S short contacts help also to stabilize the structure. Figure 1 and Table 1 should be after the crystal structure description, not before.
Line 145) check English
Line 169) Not clear how -4.18 Kcal/mol is obtained, re-write
Line 177) what is solid-state absorption spectrum? what technique? is it UV-Vis spectroscopy? The complete Raman spectrum should be shown, with an inset for the region currently illustrated. The scale for (b) could be improved
Figure 2d) which are the units of 1000/T ?
lines 196-197) which are the units of 0.0045? why here is not multiplied by 1000?
Line 209) unclear 'chemical species' meaning in the sentence. Explain.
Author Response
Please see the attachment.
Author Response File: 
Author Response.doc
Reviewer 2 Report
The manuscript contains an interesting work on a TTF-based molecular conductor. This work is competently carried out. However, there are still some fundamental questions to be answered prior to publication.
- Please check carefully the NMR data of compound 3, the total number of protons is not consistent with its composition.
- In the Scheme 1, the reactant 2 should be potassium isopropylxanthate. Please correct it.
- TTF-py2_PF6 (page 4, line 125) should be in bold.
- Please clarify the charge transfer from trans-TTF-py2.+ to trans-TTF-py2.+ (page 6, line 190).
- There are two relevant publications not cited by the authors. Chem. 2006, 45, 3152-3154; 2003, 42, 4801-4803
In summary, this is a good quality work that will be able to attract the attention of a wide community of chemists. I recommended it for publication in Crystals, subject to minor revisions.
Author Response
Please see the attachment.
Author Response File: Author Response.doc
