Structure of t-2,c-4,t-6-trimethyl-1λ⁴,3,5-trithiane r-1-oxide

Abstract

The crystal structure of the title compound, C6H12OS3, was determined by X-ray diffraction. The space group 0567-7408/80/102333-05501.00is Pbca with a = 11.763 (2), b = 19.102 (2), c = 8.261 (1)A and Z = 8. The structure was refined to R = 0.037 for 1834 reflections collected by diffractometry. The 1,3,5-trithiane ring takes a chair

NRIS study on the [FeN6] core in photo-induced high-spin state of [Fe(2-pic)3]Cl2·EtOH

“…Strong hydrogen bonds between the amine group and the Cl 2 anion have been reported. 15 A long-range ordered phase of mixed HS and LS states was also found recently, proving the uniqueness of the intermolecular interaction in this compound. 16 Above the spin transition, in the thermally induced HS state the ethanol molecule exhibits orientation disorder, which can also influence the dynamics of the [Fe(2-pic) 3 ] 21 .…”

“…The geometries calculated by DFT methods for an isolated [Fe(2-pic) 3 ] 21 in LS and HS states are similar to the reported crystal structure. 15 Both the calculation and the measurement prove that the [FeN 6 ] core is strongly distorted in both spin-states and far from the ideal octahedral geometry. The calculated changes of the vibrational modes upon the spin-transition are similar to the measured ones.…”

Dynamical Aspects of the Photoinduced Phase Transition in Spin-Crossover Complexes

“…EtOH ͑2-pic 2 aminomethyl-pyridine͒ (hereafter abbreviated as Fe-pic), Fe 21 ion and six nitrogen atoms of three 2-pic molecules construct the octahedral metal-ligand complex, and every constituent unit is combined with three other ones around it via hydrogen bonds (see Fig. 1) [3]. Indeed, the cooperative spin-lattice interaction really induces the first order and two-stage phase transition at critical temperatures (T c 's) of 121 and 114 K [2].…”

Matrix effects on the high-spin→low-spin relaxation in [M1−Fe (bpy)3](PF6)2 (M=Cd, Mn and Zn, bpy=2,2′-bipyridine)

“…x 2q the experimental values for Fe bpy . 3 The abrupt acceleration by a factor of f 6 at 1.1 Ž . w Ž .…”