Metastable Lanthanide Complex Formation and their Thermal Behavior in the Solid State with Alkylcyanobiphenyls

Abstract

The formation of two metastable complexes (M=L ¼ 1=2 and 1=1) is shown for low temperature co-condensates of europium and samarium vapors with mesogenic ligand 4-penthyl-4 0 -cyanobiphenyl (5CB). The DFT-calculations based on hybrid B3LYP potential have been carried out to study the equilibrium structures of complexes. The model structures including one and two metal atoms with antiparallel disposition of ligand molecules are considered. The spectral shifts for ligand CNgroup stretching vibrations and the relative thermal stability of the complexes are discussed.

Metastable complexes of some d- and f-block metals with mesogenic cyanobiphenyls

“…8) were carried out at DFT level with the exchange-correlating potential B3LYP using the NWCHEM program [24]. For all heavy atoms Stuttgart pseudo-potentials were used, for hydrogen atoms the 6-31G basis set was chosen.…”