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.
C1 [Isik, F.; Sabaner, M. A.; Erboz, Duygu; Sahinbas, Taylan] Trakya Univ, Fac Sci, Dept Phys, TR-22030 Edirne, Turkey.
[Bayri, A.] Inonu Univ, Sci & Arts Fac, Dept Phys, Malatya, Turkey.