DFT/TD-DFT study of the spin transition complex [Fe(pmea)(NCS)2]

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2012-08, Vol.94, p.205-209
• Main Author: Qu, Yuhui
• Format: Article
• Language: English
• Subjects: Excited states and UV/vis absorption spectra; Light-induced excited spin state trapping (LIESST); LS–HS splitting energies; Spin crossover (SCO) compounds; Vibrations and IR spectra
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2012.01.078

[Display omitted] ► Spin crossover compound [Fe(pmea)(NCS)2]. ► The vibrational modes and IR spectra, spin splitting energies, excited states and UV/vis absorption spectra were predicted. ► We inferred that this complex may act as a reversible optical switch via the LIESST effect and its reverse process. 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.