![]() A popular nucleus-independent chemical shifts (NICSs) calculation on basis of magnetic shieldings is also performed to confirm the aromaticity of the three-dimensional nanoclusters with largely negative NICS values. At the same time, it could be hoped that their high stability may arise from the closed-shell spherical aromaticity with eight -electrons satisfying the counting rule with. The calculated results reveal that the two clusters have high thermodynamic stability reflected by reaction energy. ![]() The electronic property and aromaticity of endohedrally doped and clusters are investigated using the density-functional theory (DFT) within the hybrid B3LYP method.
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