Investigation of Spin State Transition of [FeC17H31N7]2+ Compound by Using the Density Functional Method
Küçük Resim Yok
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Anahtar Kelimeler
Spin crossover, DFT, IR spectra, HOMO-LUMO
Kaynak
Journal of Superconductivity and Novel Magnetism
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
30
Sayı
11
