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Investigation of Spin State Transition of [FeC17H31N7]2+ Compound by Using the Density Functional Method
(Springer, 2017) Isik, F.; Sabaner, M. A.; Erboz, Duygu; Sahinbas, Taylan; Bayri, A.
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.
Theoretical Magnetic Behavior of NbO-type Cu2 MOF
(Springer, 2015) Sabaner, M. A.; Isik, F.; Sahinbas, T.; Bayri, A.
This study reports the temperature dependences of magnetic properties of NbO-type Cu-2 metal organic frameworks (MOF). Using the isotropic Heisenberg Hamiltonian and the coupling constant, which is taken in the literature, it is found that the Neel temperature of these complexes is too low. It is suggested that the Neel temperature may be increased by some geometrical distortion.