title: DFT/TD-DFT study of the spin transition complex [Fe(pmea)(NCS)2].
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.
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong Institute of Light Industry, Shandong, Jinan 250353, PR China. qyh88@eyou.com
authors.forename: Yuhui
authors.initials: Y
authors.lastname: Qu
mesh_terms: D004583:Electrons; D005296:Ferrous Compounds / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013113:Spin Labels; D013816:Thermodynamics; D014732:Vibration
chemical_list: D005296:Ferrous Compounds; D008024:Ligands; D011725:Pyridines; D013113:Spin Labels; C006183:2-(2-aminoethyl)pyridine