Quantum Chemical Study of Polycyclic Hydrosilicons with Radical Groups
摘要
Abstract
Heterospin compounds based on stable radical-containing triangular polycyclic hydrosilicons are simulated using the density functional theory (DFT B3LYP/6-311++G(d,p)). It is shown that the nature and strength of exchange interactions depend on the size of the silicene core and the type of radical substituents. The proposed high-spin ground-state molecules, exhibiting strong ferromagnetic coupling of unpaired electrons, and systems with non-interacting paramagnetic centers can be considered as promising building units for molecular electronics devices.