Quantum-chemical investigation of the spin crossover complex [Fe(mbpzbpy)(NCS)2]

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep:113:427-31. doi: 10.1016/j.saa.2013.04.115. Epub 2013 May 7.

Abstract

The geometries of the spin crossover complex [Fe(mbpzbpy)(NCS)2] were optimized by several density functionals and basis sets. In addition, the vibrational modes and IR spectra, excited states and UV/vis absorption spectra and spin splittings energies were also predicted by DFT/TD-DFT calculations.

Keywords: DFT; Excited states; LS–HS splitting energies; Spin crossover; UV/vis absorption spectroscopy; Vibrational spectroscopy.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Coordination Complexes / chemistry*
  • Electrons*
  • Iron / chemistry*
  • Models, Molecular*
  • Quantum Theory*
  • Spectrophotometry, Infrared
  • Thermodynamics
  • Vibration

Substances

  • Coordination Complexes
  • Iron