期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 19, 页码 11744-11747出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp02031g
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资金
- CSIR, India
The domain of aromaticity spans a wide range of molecules, from polycyclic aromatic hydrocarbons, heterocycles to all-metal systems. Here, in silico we demonstrate the aromaticity in C2B2F4, extending beyond the limit of conventional aromatic molecules. This molecule gains the magic number of six pi-electrons through an unusual electronic contribution from exo-cyclic atoms. The stability of the molecule is established through density functional theory, ab initio calculations as well as molecular dynamics simulation.
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