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The authors carried out all modifications indicated by the reviewers and answered all questions related to this submission. In my view, the revised version of the manuscript improved and can be accepted as it is.
Three reviewers evaluated your submission. Two of them requested a minor revision. Details are described below.
Line58. "previously investigated"
Report references.
Lines 95-99.
The authors should explain why they use two different TD-DFT techniques:
1. TD-BRLYP/6-31+g(d,p), in Fig. 5 and Data_S2;
2. TD-CAM-BRLYP/aug-cc-pVTZ, in Fig. 3, Fig. 4, Tab. 1, and Data_S1.
Line 105. "Gaussian convolutions"
Please, add some details.
Line 71."Fig. S1"
Did the authors take into account the heptane solvent effect, e.g. via the PCM method?
Line 84. "58000-31300 cm-1"
But the paper reports observed data down to 25000 cm-1.
Line 143. "Fig. 3"
Correct the caption as pVTZ.
Better oscillator strength instead of "f".
Line 148. "Table 1"
Footnote a: Data S3 are missing.
Footnote g: correct as Fig. 4.
Line 193. "Fig. 4"
Report the color meaning.
Line 198. "Geometry optimization"
Did the authors take into account the n-hexane solvent effect, e.g. via the PCM method?
Line 200. "Fig. 5"
Anthralin left results are different from those in Tab. 1, Data_S1, and Fig. S4. That's probably due to the different TD-DFT methods employed, and the authors must explain and comment on that.
Line 205. "Fig. S4"
Anthralin energies here are different from those in Fig. 5. Why?
This nice study reports anthralin absorption and fluorescence spectra, obtained and analyzed at the level of the present state of the art. I especially appreciated the assignment of the SRLD observed bands via TF-DFT calculations. The article should be accepted if the authors make some minor revisions, as commented above.
This is a well written, carefully performed piece of work, that should be accepted for publication.
I would be much happier if the units used for energy (cm-1, nm and eV) were converted to the numbers usually used by spectroscopists in the relevant regions (i.e. nm for the electronic spectroscopy and cm-1 for the vibrational region) as I found it hard to compare everything and to compare with my own experience.
Figure legends should go below figures.
Well designed experiment to understand the nature of the spectrosocpy of the molecule.
Nothing is achieved in terms of mode of action - which is the motivation for the paper. However, the data will be useful.
Satisfactory
See above.
No comment
No comment
No comment
In this paper, the authors characterized by synchrotron radiation linear
dichroism (SRLD) spectroscopy the molecule Anthralin using samples in which the anthralin molecule was partially aligned in stretched Polyethylene. The obtained results were also compared by quantum chemical calculations using time-dependent density functional theory (TD–DFT). This study allowed to assign the obtained spectral features.
The manuscript is clear and well structured, the introduction show the context is well referenced measurements, figures, calculations and results are well explained. Raw data is supplied.
The original primary research is in the scope of the journal, the research question is well defined, relevant and meaningful. The work is rigorous and was performed with high technical and high ethical standard. All data have been provided and it is robust. Conclusions are well stated and completely supported by data and calculations. The paper can be recommended for publication in the present form.
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