960化工网
On exo-cyclic aromaticity†
Tamal Goswami,Manoswita Homray,Satadal Paul,Debojit Bhattacharya,Anirban Misra
Physical Chemistry Chemical Physics Pub Date : 04/18/2017 00:00:00 , DOI:10.1039/C7CP02031G
Abstract

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 π-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.

Graphical abstract: On exo-cyclic aromaticity
平台客服
平台客服
平台在线客服