Investigation of Spin State Transition of [FeC17H31N7](2+) Compound by Using the Density Functional Method


Isik F., Sabaner M. A. , Erboz D., Sahinbas T., Bayri A.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, cilt.30, ss.3065-3070, 2017 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 30 Konu: 11
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1007/s10948-017-4004-x
  • Dergi Adı: JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
  • Sayfa Sayıları: ss.3065-3070

Özet

The symmetry of the [FeC17H31N7](2+) novel compound is close to octahedral which has spin crossover properties (SCO). In this study, geometrical optimization, IR vibration frequencies, and HOMO-LUMO energy differences at various temperatures of the compound were calculated by DFT. It is realised that the computed splitting energies and splitting free enthalpies together with the mole fraction of HS state are compatible with the experiment.