Effect of confinement on the structure, stability and aromaticity of Be32-

The structure, stability and isomerization of Be-3(-2) system inside confinement of varied sizes (C-60, C-70 and C-80) has been investigated with the help of CDFT based reactivity descriptors along the IRC as well as along the time. Our study reveal that the tendency of linear Be-3(-2) system to get transformed into the cyclic Be-3(-2), which is more stable in the isolated state is lost inside confined environment. Although the linear structure becomes bent inside the confinement as shown by the time dynamics simulation, the complete D-3h structure can't be achieved.

Automated summary

The structure, stability, and isomerization of the Be-3(-2) system inside different-sized confinement (C-60, C-70, and C-80) were investigated using CDFT based reactivity descriptors and time dynamics simulation. The study reveals that the linear Be-3(-2) system tends to transform into the more stable cyclic Be-3(-2) structure, but this tendency is lost inside confined environments. Although the linear structure becomes bent inside confinement, the complete D-3h structure cannot be achieved.