期刊
JOURNAL OF MOLECULAR MODELING
卷 27, 期 2, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-021-04665-9
关键词
Cyclo[18]carbon; Density functional theory; Hartree-Fock; Aromaticity; Electron delocalization; Conductivity; Stability
The paper by Shuhong Xu et al. on cyclo[18]carbon has errors in calculation strategy, analysis methods, and data, leading to misleading statements and unconvincing conclusions. This critique aims to point out these inadequacies and offer alternative perspectives to help researchers better understand this system and its analogues.
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.
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