当前位置: X-MOL 学术J. Mol. Model. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Theoretical investigation on bond and spectrum of cyclo[18] carbon (C18) with sp-hybridized.
Journal of Molecular Modeling ( IF 2.1 ) Pub Date : 2020-04-30 , DOI: 10.1007/s00894-020-4344-5
Shuhong Xu 1 , Fan Liu 1 , Jingkun Xu 1 , Yiping Cui 1 , Chunlei Wang 1
Affiliation  

In an experiment, cyclo[18]carbon (C18), prepared with low-temperature STM-AFM (scanning tunneling microscopy-atomic force microscopy) from C24O6, C22O4, and C20O2 molecules, have been confirmed being alternating single and triple bonds structure. Nevertheless, the stability of C18 is weak at room temperature in gas. Thus, it is difficult to study the spectrum, orbital, and bonds characters of the C18 molecule in the experiment. In this paper, we have obtained absorption spectrum, orbital, and bonding characters of the C18 molecule in theory. Besides, bonds and spectra of C24O6, C22O4, C20O2, B9N9, C6, C12, C16, and C20 molecules have been investigated to further confirm the structure and the characters of the C18 molecule. The results show that carbon-carbon bonds of C24O6, C22O4, and C20O2 molecules in ring are alternating single and triple bonds except those connected with CO group. B9N9 molecule as the isoelectronic structure of C18 has a larger bandgap and shorter wavelength of absorption spectra than those of the C18 molecule. Moreover, all bonds between boron and nitrogen in B9N9 molecule are single one. Study bonding characters for C6, C12, C16, and C20 molecules have confirmed that carbon-carbon bonds of cyclo[n]carbon changed gradually from double bonds to alternating single and triple bonds with increasing n value. The data from theory would give help for future research on C18 and B9N9 molecules in experiment.
Theoretical investigation for bond and spectra characters of cyclo[18]carbon (C18), prepared with low-temperature STM-AFM (scanning tunneling microscopy-atomic force microscopy) from C24O6, C22O4, and C20O2 molecules, which have been confirmed being alternating single and triple bonds structure.


中文翻译:

sp-杂化环[18]碳(C18)键和光谱的理论研究。

在实验中,用低温STM-AFM(扫描隧道显微镜-原子力显微镜)从C 24 O 6,C 22 O 4和C 20 O 2分子制备的环[18]碳(C 18)具有已经证实是交替的单键和三键结构。然而,C 18在气体中在室温下的稳定性较弱。因此,在实验中难以研究C 18分子的光谱,轨道和键的特性。在理论上,我们已经获得了C 18分子的吸收光谱,轨道和键合特性。此外,C的键和光谱研究了24 O 6,C 22 O 4,C 20 O 2,B 9 N 9,C 6,C 12,C 16和C 20分子,以进一步证实C 18分子的结构和特性。结果表明,环中的C 24 O 6,C 22 O 4和C 20 O 2分子的碳-碳键为交替的单键和三键,除了与CO基相连的键。B 9 N 9分子为C的等电子结构18具有较大的带隙和比与C的吸收光谱的较短波长18分子。此外,B 9 N 9分子中硼与氮之间的所有键均为单键。对C 6,C 12,C 16和C 20分子的键合特性研究表明,环[n]碳的碳-碳键随着n值的增加从双键逐渐变为交替的单键和三键。理论数据可为将来对C 18和B 9 N 9的研究提供帮助 实验中的分子。
低温STM-AFM(扫描隧道显微镜-原子力显微镜),C 24 O 6,C 22 O 4和C 20 O制备的环[18]碳(C 18)键和光谱特征的理论研究2个分子,已确认是交替的单键和三键结构。
更新日期:2020-04-30
down
wechat
bug