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

Isik, F.; Sabaner, M.; Erboz, Duygu; Sahinbas, Taylan; Bayri, A.

doi:10.1007/s10948-017-4004-x

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

Atıf İçin Kopyala

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

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, cilt.30, sa.11, ss.3065-3070, 2017 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 30 Sayı: 11
Basım Tarihi: 2017
Doi Numarası: 10.1007/s10948-017-4004-x
Dergi Adı: JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.3065-3070
İnönü Üniversitesi Adresli: Evet

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.