博文
Our JPCA Paper: "Restricted Geometry Optimization: A Different Way To Estimate S
||||
Our JPCA paper was commented by Zvonimir B. Maksic (jp-2008-08030d; J. Phys. Chem. A, Article ASAP.DOI: 10.1021/jp808030d).
To read our JPCA paper, please download the follwing PDF file first , and then open and read it ( It is impossible to directly open the PDF file on the net). .
********************************************
Our JPCA paper were peer reviewed by two reviewers, and their comments are as follows:
The Comments by the First Reviewer
Editor: Michael A. Duncan
Reviewer: 68
Manuscript Number: jp067440i
Manuscript Title: Restricted Geometry Optimization, a Different Way to Estimate Stabilization Energies for Aromatic Molecules of Various Types
Corresponding Author: Yu
Recommendation: The paper is probably publishable, but should be reviewed again in revised form before it is accepted.
Additional Comments: In the present work the authors introduce a new energy-based aromaticity measure. Referred as restricted geometry optimization, the extra stabilization energy (ESE) is calculated by means of an energy scheme in which the different double bonds are localized. This methodology is applied to different sets of aromatic systems, and the results are compared to previous already existing schemes. This procedure seems to work better than previous ones, however it must be underlined that with a much greater complexity. It avoids having to choose a reference structure, and it is worth noticing that benzene appears to be the most aromatic system. Thus the method presented might mean a new contribution to the different aromacity criteria, however before acceptance for publication I would recommend important changes to be taken into account in the manuscript.
The new method used is not presented in a comprehensible way. In the second paragraph of the Introduction the authors should already describe it, and not first presenting the results for benzene and not going into the method till the second section. The formulas used must be described precisely as well. So I would recommend that before acceptance the manuscript should be rewritten in order to make it more comprehensible not only to physical chemists but also to the experimental chemical community, and at the same time to improve the English used.
Other minor points are:
- First line of Introduction: aromaticity is one of the most important concepts in organic chemistry, but most of organic compounds are not aromatic.- Introduction, line 4: notice that only energetic ways of evaluating aromaticity are mentioned, however geometry-based (HOMA), magnetic-based (NICS) and electronic-based (SCI, PDI) methods are also important, and this point should be pointed out.
- Section 3.1, last line of first paragraph: is B3LYP chosen just because it gives similar results to HF and MP2? This should be pointed out in the manuscript.
- Enlarge description in point 3.4.1 by going deeper into the data in Figure 8.
Review Sent Date: 18-Dec-2006
*****************************************
The Comments by the Second Reviewer
Editor: Michael A. Duncan
Reviewer: 67
Manuscript Number: jp067440i
Manuscript Title: Restricted Geometry Optimization, a Different Way to Estimate Stabilization
Energies for Aromatic Molecules of Various Types
Corresponding Author: Yu
Recommendation: The paper is probably publishable, but should be reviewed again in revised form before it is accepted.
Additional Comments:
Comments on the manuscript "Restricted Geometry Optimization, a Different Way to Estimate Stabilization Energies for Aromatic Molecules of Various Types" by Zhong-Heng Yu, Peng Bao
Authors propose a restricted geometry optimization technique subject to pi orbital interaction constraints as a new measure of aromaticity. The approach is interesting and has certain merits. My main objection is that the manuscript is difficult to read and understand, mainly because of poor English. A substantial revision in this respect would be beneficiary.
https://m.sciencenet.cn/blog-94786-207702.html
上一篇：The Original Version of the Comment Paper by Zvonimir B. Maksic: Comment on “Res
下一篇：Cover Letter for Submission of Response Manuscript:"Response to “Comment on "Res
