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Updated: May 23, 2026
Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
Published on: July 4, 2016
DFT/TD-DFT study of the spin transition complex [Fe(pmea)(NCS)2]
1School of Chemistry and Chemical Engineering, Shandong Institute of Light Industry, Shandong, Jinan 250353, PR China. qyh88@eyou.com
Abstract:
The spin crossover (SCO) compound [Fe(pmea)(NCS)(2)] (where pmea symbolizes the ligand bis[(2-pyridyl)methyl]-2-(2-pyridyl)ethylamine) has been studied by DFT/TD-DFT methods. Several density functionals and basis sets were used in the calculations to obtain optimized geometries of the compound in the low-(LS), intermediate-(IS) and high-spin (HS) states. The vibrational modes and IR spectra, spin splittings energies, excited states and UV/vis absorption spectra were calculated. From the TD-DFT calculations, it can be inferred that this complex may act as a reversible optical switch via the LIESST effect and its reverse process.
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