Literature DB >> 33462644

Comment on "Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized".

Zeyu Liu1, Tian Lu2, Qinxue Chen3.   

Abstract

Recently, Shuhong Xu et al. reported theoretical calculation of molecular structure, bonding, aromaticity, electron delocalization, and electronic spectrum of cyclo[18]carbon in J. Mol. Model., 26, 111 (2020). Due to inappropriate consideration of calculation strategy, misunderstanding of some analysis methods and concepts, and some errors in the data, there are misleading statements and unconvincing conclusions in their paper. Here, we will point out inadequacies of Shuhong Xu's paper and put forward our own views. The contents of this comment will also help those who are studying cyclo[18]carbon to better understand this system and its analogues.

Entities:  

Keywords:  Aromaticity; Conductivity; Cyclo[18]carbon; Density functional theory; Electron delocalization; Hartree-Fock; Stability

Year:  2021        PMID: 33462644     DOI: 10.1007/s00894-021-04665-9

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  11 in total

1.  Theoretical investigation on bond and spectrum of cyclo[18] carbon (C18) with sp-hybridized.

Authors:  Shuhong Xu; Fan Liu; Jingkun Xu; Yiping Cui; Chunlei Wang
Journal:  J Mol Model       Date:  2020-04-30       Impact factor: 1.810

2.  Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

Authors:  Florian Weigend; Reinhart Ahlrichs
Journal:  Phys Chem Chem Phys       Date:  2005-08-04       Impact factor: 3.676

3.  Anisotropy of the induced current density (ACID), a general method to quantify and visualize electronic delocalization.

Authors:  Daniel Geuenich; Kirsten Hess; Felix Köhler; Rainer Herges
Journal:  Chem Rev       Date:  2005-10       Impact factor: 60.622

4.  Which NICS aromaticity index for planar pi rings is best?

Authors:  Hossein Fallah-Bagher-Shaidaei; Chaitanya S Wannere; Clémence Corminboeuf; Ralph Puchta; Paul v R Schleyer
Journal:  Org Lett       Date:  2006-03-02       Impact factor: 6.005

5.  Bond order analysis based on the Laplacian of electron density in fuzzy overlap space.

Authors:  Tian Lu; Feiwu Chen
Journal:  J Phys Chem A       Date:  2013-04-02       Impact factor: 2.781

6.  Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe.

Authors:  Paul von Ragué Schleyer; Christoph Maerker; Alk Dransfeld; Haijun Jiao; Nicolaas J R van Eikema Hommes
Journal:  J Am Chem Soc       Date:  1996-07-03       Impact factor: 15.419

7.  An sp-hybridized molecular carbon allotrope, cyclo[18]carbon.

Authors:  Katharina Kaiser; Lorel M Scriven; Fabian Schulz; Przemyslaw Gawel; Leo Gross; Harry L Anderson
Journal:  Science       Date:  2019-08-15       Impact factor: 47.728

8.  Induced magnetic field in sp-hybridized carbon rings: analysis of double aromaticity and antiaromaticity in cyclo[2N]carbon allotropes.

Authors:  Nickolas D Charistos; Alvaro Muñoz-Castro
Journal:  Phys Chem Chem Phys       Date:  2020-04-20       Impact factor: 3.676

9.  Achieving Adaptive Aromaticity in Cyclo[10]carbon by Screening Cyclo[n]carbon (n=8-24).

Authors:  Chenshu Dai; Dandan Chen; Jun Zhu
Journal:  Chem Asian J       Date:  2020-05-28

10.  Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory.

Authors:  Donghai Yu; Thijs Stuyver; Chunying Rong; Mercedes Alonso; Tian Lu; Frank De Proft; Paul Geerlings; Shubin Liu
Journal:  Phys Chem Chem Phys       Date:  2019-08-21       Impact factor: 3.676

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  1 in total

1.  Intermolecular interactions between cyclo[18]carbon and XCN (X = H, F, Cl, Br, I): a theoretical study.

Authors:  Qiang Zhao
Journal:  J Mol Model       Date:  2022-07-05       Impact factor: 2.172

  1 in total

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