Molecular statistical model of spin crossover equilibrium in the crystal state taking into account the phenomenon of ordering

作者：Koudriavtsev A B^*; Linert W

来源：Journal of Structural Chemistry, 2008, 49(6): 1111-1114.

DOI：10.1007/s10947-008-0187-0

• spin crossover
• statistical thermodynamics
• molecular interactions
• ordering

Formalism is developed in which contributions of binary and ternary interactions towards free energy of a mixture of low-spin (A) and high-spin (B) isomers of spin crossover compounds as well as effects of ordering are taken into account. Parameters characterising non-ideality in this formalism are the excess free energy (Delta F (ex)) and absolute asymmetries (Delta (A) , Delta (B) ) of splittings of free energy levels. The excess free energy characterises the effects of binary interactions whereas asymmetries arise from ternary interactions. According to this model, the plateau in the spin crossover transition curve originates from the phenomenon of ordering taken into account in the Gorsky-Bragg-Williams approximation.

• 出版日期2008-11
• 单位北京化工大学