| Literature DB >> 33462644 |
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