Monte Carlo Simulations of the Metal-Directed Self-Assembly of Y-Shaped Positional Isomers
Round 1
Reviewer 1 Report
The manuscript reports the Monte Carlo simulations of the metal-directed self-assembly of Y-shaped positional isomers. The numerical simulations conducted herein are up to the mark and explained well. The obtained results and observations are well discussed and reported. The authors should revise the conclusion section and try to make it breif with the important outcomes observed. The manuscript can be accepted after minor revision.
Author Response
1) The manuscript reports the Monte Carlo simulations of the metal-directed self-assembly of Y-shaped positional isomers. The numerical simulations conducted herein are up to the mark and explained well. The obtained results and observations are well discussed and reported. The authors should revise the conclusion section and try to make it breif with the important outcomes observed. The manuscript can be accepted after minor revision.
Response: We have incorporated the suggested changes into the manuscript. Namely, the conclusion section was revised and shortened. Additionally, the whole manuscript was carefully checked by a person who knows English perfectly well.
Reviewer 2 Report
The authors used Monte Carlo simulation technique to extract chemical information encoded in a family of Y-shaped positional isomers co-adsorbed with trivalent metal atoms on a flat metallic surface with (111) geometry. They were able to show through Monte Carlo simulation that intramolecular distribution of active centers (functional groups) within the simulated molecular bricks play an important role to form the 2D pattern.
This work deserves to be published in Crystal after minor review and simply check of English spelling.
Comments:
1) In introduction at row 57 the sentence:
"For these molecular building blocks, the outcome of metal-directed self-assembly is usually hard to predict. It is especially true in the case of conformationally flexible molecules with a high structural heterogeneity, whose terminal phenyl moieties are differently functionalized [30]".
This is true but there is a lack about the fact that also organic compound with aromatic ring and different functional groups have a very difficult building block predicting as for oxicam that are a class of pharmaceutical agent amply studied.
I suggest to add a phrase where it is indicated this special case in organic compound of difficult predicting of building block.
2) The enlargements in Figures from 2 to 10 must be redone making more in evidence the highlighted part and use different colors to make the high contract also in the black and white printable version.
Author Response
1) This work deserves to be published in Crystal after minor review and simply check of English spelling.
Response: The manuscript has been carefully checked by a person who knows English very well.
2) In introduction at row 57 the sentence:
"For these molecular building blocks, the outcome of metal-directed self-assembly is usually hard to predict. It is especially true in the case of conformationally flexible molecules with a high structural heterogeneity, whose terminal phenyl moieties are differently functionalized [30]".
This is true but there is a lack about the fact that also organic compound with aromatic ring and different functional groups have a very difficult building block predicting as for oxicam that are a class of pharmaceutical agent amply studied.
I suggest to add a phrase where it is indicated this special case in organic compound of difficult predicting of building block.
Response: The suitable sentence and reference have been added in the pointed fragment of the manuscript (please see the corrected version of the manuscript).
3) The enlargements in Figures from 2 to 10 must be redone making more in evidence the highlighted part and use different colors to make the high contract also in the black and white printable version.
Response: Figures 2-10 have been redone. Namely, the fragments of supramolecular structures were enlarged and corrected according to the obtained hints.
Reviewer 3 Report
The paper is of interest in theoretical terms and can find its audience among readers of Crystals. The authors of the paper previously published a number of works in high impact factor journals. The Monte Carlo simulation method was used in some published works of the authors. In this work, the lattice Monte Carlo simulation method was used to obtain the chemical information encoded in the studied molecules, Y-shaped positional isomers. It was found, inter alia, that subtle modification of the intramolecular distribution of active sites embedded at the ends of Y-shaped molecules strongly affects the final topology of self-assembled overlayers. The obtained results can be useful in the surface-assisted fabrication of new openwork nanomaterials.
In my opinion, the paper can be accepted after minor revision. The abstract has to be shortened: it contains features of the Introduction and is too long. I would also recommend the authors to check the text carefully and correct some words or sentences. The phrase "the surface-assisted fabrication of brand new openwork nanomaterials" is preferred over "the surface-assisted fabricated of brand new openwork nanomaterials" (which was in Introduction and Conclusions).
Author Response
1) In my opinion, the paper can be accepted after minor revision. The abstract has to be shortened: it contains features of the Introduction and is too long. I would also recommend the authors to check the text carefully and correct some words or sentences. The phrase "the surface-assisted fabrication of brand new openwork nanomaterials" is preferred over "the surface-assisted fabricated of brand new openwork nanomaterials" (which was in Introduction and Conclusions).
Response: The abstract has been shortened. Additionally, the whole manuscript has been carefully checked and corrected by a person who knows English very well.
Reviewer 4 Report
This is a theoretical study on the rational fabrication of low-dimensional materials with well-defined topology and functions. By using Monte Carlo simulations, the authors extracted the chemical information of a “Y-shaped” positional isomer family coadsorbed with metal atoms on a metallic surface. They found that the final topology of the self-assembled overlayers can be extremely sensitive to the intramolecular distribution of the active centers within the simulated molecular bricks. Within such a strong correlation, anisotropic coordination was found to play a decisive role.
The findings of this work could be of great interest to the community dedicated to developing novel openwork nanomaterials, metal-organic ladders, and many others who are interested in the surface-assisted construction of nanomaterials. Therefore, this work could be publishable in Crystals and I recommend to publish as it is.
Author Response
1) The findings of this work could be of great interest to the community dedicated to developing novel openwork nanomaterials, metal-organic ladders, and many others who are interested in the surface-assisted construction of nanomaterials. Therefore, this work could be publishable in Crystals and I recommend to publish as it is.
Response: We are very grateful for the positive comment of the Reviewer. The manuscript has been carefully checked by a person who knows English exceptionally well. Additionally, some manuscript issues were corrected.
Reviewer 5 Report
The authors presented the research on the metal-directed self-assembly of Y shaped positional isomers prepared by Monte-Carlo simulations.
The quality of this publication and the interpretation of this results are really valuable and very well-written.
Author Response
1) The authors presented the research on the metal-directed self-assembly of Y shaped positional isomers prepared by Monte-Carlo simulations. The quality of this publication and the interpretation of this results are really valuable and very well-written.
Response: We are very grateful for the positive comment of the Reviewer. The manuscript has been carefully checked by a person who knows English exceptionally well. Additionally, some manuscript issues were corrected.
