Quality Control of 3,5-Di(pyridin-2-yl)-4H-1,2,4-triazol-4-amine. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 3,5-Di(pyridin-2-yl)-4H-1,2,4-triazol-4-amine, is researched, Molecular C12H10N6, CAS is 1671-88-1, about The Key Role of the Intermolecular π-π Interactions in the Presence of Spin Crossover in Neutral [Fe(abpt)2A2] Complexes (A = Terminal Monoanion N Ligand). Author is Dupouy, Gaelle; Marchivie, Mathieu; Triki, Smail; Sala-Pala, Jean; Salaun, Jean-Yves; Gomez-Garcia, Carlos J.; Guionneau, Philippe.
New Fe(II) complexes [Fe(abpt)2(tcm)2] (1), [Fe(abpt)2(tcnome)2] (2), and [Fe(abpt)2(tcnoet)2] (3) (abpt = 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole, tcm- = [C(CN)3]- = tricyanomethanide anion; tcnome- = [(NC)2CC(OCH3)C(CN)2]- = 1,1,3,3-tetracyano-2-methoxypropenide anion; tcnoet- = [(NC)2CC(OC2H5)C(CN)2]- = 1,1,3,3-tetracyano-2-ethoxypropenide anion) were synthesized and characterized by IR spectroscopy, magnetic properties and by variable-temperature single-crystal x-ray diffraction. The crystal structure determinations of 1 and 2 reveal in both cases centrosym. discrete Fe(II) monomeric structures in which two abpt chelating ligands stand in the equatorial plane and two terminal polynitrile ligands complete the distorted octahedral environment in trans positions. For 3, the crystallog. studies revealed two polymorphs, 3-A and 3-B, exhibiting similar discrete mol. structures to those found for 1 and 2 but with different mol. arrangements. In agreement with the variable-temperature single-crystal x-ray diffraction, the magnetic susceptibility measurements, performed in the temperature range 2-400 K, showed a spin-crossover phenomenon above room temperature for complexes 1, 3-A, and 3-B with a T1/2 of 336, 377, and 383 K, resp., while complex 2 remains in the high-spin ground state (S = 2) in the whole temperature range. To understand further the magnetic behaviors of 1, 3-A, and 3-B, single-crystal x-ray diffraction measurements were performed at high temperatures The crystal structures of both polymorphs could not be obtained >400 K because the crystals decomposed However, single-crystal x-ray data were collected for compound 1, which reaches the full high-spin state at lower temperatures Its crystal structure, solved at 400 K, showed a strong modification of the Fe coordination sphere (average Fe-N = 2.157(3) Å vs. 1.986(3) Å at 293 K). In agreement with the magnetic properties. Such structural behavior is a signature of the spin-state transition from low-spin (LS) to high-spin (HS). From the intermol. π stacking observed for the series described in this paper and for related complexes involving similar discrete structures, complexes displaying frontal π stacking present spin transition such as 1, 3-A, and 3-B and those involving sideways π stacking such as complex 2 remain in the HS state.
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