Structure, dynamics, and electron derealization of Al4 2- and Al44- based clusters are investigated. Gradient-corrected Density-Functional Bom-Oppenheimer Molecular Dynamics simulations indicate that Al42- based clusters have a rigid planar Al framework, while the Al44- based moieties show large distortions from planarity. The induced magnetic field analysis of these species indicates that both systems have diatropic σ-systems, while the π-system is diatropic for Al42- and paratropic for Al44-. The total magnetic response is diatropic for Al42-, while Al44- is "bitropic": it has typical antiaromatic long-range cones, while the magnetic field in the Al44- ring plane is similar to that of aromatic annulenes.
|Number of pages||7|
|Journal||Journal of Chemical Theory and Computation|
|Publication status||Published - 2007 May|
All Science Journal Classification (ASJC) codes
- Computer Science Applications
- Physical and Theoretical Chemistry