We perform quantum chemical calculations of structures and IR spectra for endofullerene Gd@C60 in different spin states. It was found that the IR spectrum of endofullerenes Gd@C60 contains many lines in the range of 10-1540 cm−1. The frequencies and intensities of the IR lines of Gd@C60 depend on the spin state and molecular symmetry of the endofullerene. The frequencies of the coupled “metal-cage’’ vibrations lie in the range of 10¬–160 cm−1 and change significantly when the spin state changes. The spin dependence of the vibrational spectra opens up opportunities for monitoring the spin state of endofullerene by measuring the IR line frequencies, which is important for nanoelectronics and quantum Informatics
Ligand-Mediated Spin-State Changes in a Cobalt-Dipyrrin-Bisphenol Complex
