Analysis of the magneto-structural correlations in the meso-tetraphenylporphyrinatomanganese(iii) tetracyanoethenide family of molecule-based magnets

Density functional study of the magnetic coupling inV(TCNE)2

“…37,38 Moreover this method has become a well established approach to calculate optical band gaps, magnetic moments, spin-density distributions, and magnetic coupling constants in strongly interacting systems yielding a quantitative description of molecularbased magnetic systems. [39][40][41][42][43][44][45] The CRYSTAL software is based on the expansion of crystalline orbitals ͑COs͒ as a linear combination of a local basis set consisting in a set of atomcentered Gaussian type functions. 46 An 86-411 G ‫ء‬ ͑one s, four sp, and two d shells͒ triple valence and 6-31 G ‫ء‬ contraction double valence ͑one s, three sp, and one d shells͒ quality basis sets have been selected to describe the vanadium atoms and the second period elements ͑carbons and nitrogens͒, respectively.…”

Magnetoelastic coupling in [Ru2(O2CMe)4]Brinzari1, Chen2, Tung3 et al. 2012Phys. Rev. B

“…[Ru 2 (O 2 CMe) 4 ] 3 [Cr(CN) 6 ] has a body-centered cubic structure (space group Im3m) with two identical interpenetrating lattices (Fig. 1) units with Cr III ions residing at the corners of the cubic unit cell (a=13.376Å) and linked by CN-bridges to Ru 2 II/III dimers at the twelve cubic edges ( Fig.…”

“…4,5 For a molecule-based magnet in which superexchange between metal ions relies on diamagnetic ligand linkages, the interplay between spin and lattice degrees of freedom can be an important aspect for ground state stabilization. [6][7][8] Moreover, coupling often impacts how a particular state can be tuned with pressure, temperature, magnetic field, or chemical substitution. [7][8][9][10][11] [Ru 2 (O 2 CMe) 4 ] 3 [Cr(CN) 6 ] (Me=CH 3 ) attracted our attention due to its interpenetrating magnetic networks, novel spin structure, metamagnetic transition, and predicted high field spin-flop.…”

“…Theoretical calculations also predict a spin-flop transition at B sf ≃80 T, and even higher magnetic fields should drive the system to the fully polarized state. 15 At this stage, however, no experimental work at high magnetic fields has been done, so our investigations bring additional insight to the behavior of [ 6 ] was prepared as described previously.…”

“…To gain additional insight into magnetoelastic coupling 6 ], we examined the variable temperature infrared response. Figure 3(a) and (b) displays the full infrared spectrum.…”