MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Ligand-Driven Spin-Crossover Behavior of FeII Molecules
Do Viet ThangNguyen Van ThanhNguyen Thi HienNguyen Huy SinhNguyen Anh Tuan
Author information
JOURNAL FREE ACCESS

2016 Volume 57 Issue 3 Pages 302-304

Details
Abstract

In order to explore a way to tailor thermal hysteresis behavior of spin-crossover (SCO) complexes, a series of seven FeII(LX2) complexes with different ligand configurations has been designed or reconstructed. These FeII(LX2) complexes differ in axial ligands X = Py, CNPY, NC5H4CH3, NC5H4OCH3, NC5H4Cl, X = NC5H4Br, and Him. Geometric structure, electronic structure, and magnetic properties of FeII(LX2) complexes have been investigated using density-functional theory with full geometry optimization. Our calculated results show that the spin-state electrostatic-energy difference (ΔU) of these FeII SCO complexes can be tailored by adjusting the pKa constant of axial ligands X. The increase of ΔU of these FeII SCO complexes from −12.18 eV to 6.64 eV results from the increase of pKa constant of axial ligands X from 1.10 to 7.00. The role of axial ligands X in determining SCO behavior of FeII SCO complexes has been revealed. In addition, our previous study (N. A. Tuan: J. Appl. Phys. 111 (2012) 07D101) demonstrated that thermal hysteresis of spin-crossover increased with the ΔU of FeII SCO complexes. These results would give some hints into how thermal hysteresis can be tailored in FeII SCO complexes.

  Fullsize Image
Content from these authors
© 2016 The Japan Institute of Metals and Materials
Previous article Next article
feedback
Top