화학공학소재연구정보센터
Chemical Physics Letters, Vol.467, No.1-3, 94-96, 2008
Spin-orbit effects on the aromaticity of the Re3Cl9 and Re3Br9 clusters
Here, we report density functional calculations of the electronic structure and nuclear independent chemical shift (NICS) values of the Re3Cl9 and Re3Br9 clusters including scalar and spin-orbit relativistic effects (ADF + ZORA + SO). Our calculations have shown that both the clusters exhibit aromaticity and that spin-orbit effects decreases aromaticity due to the fact that the 5d(3/2) spinors are mostly occupied and are more contracted than the scalar 5d orbitals. (C) 2008 Elsevier B.V. All rights reserved.