Synthesis, characterization, and crystal structural study of the iron(II) 4,4′-bithiazole complex [Fe(C6H4N2S2)3]2+(NO3 −)2

Amani, Vahid; Abedi, Anita; Safari, Nasser

doi:10.1007/s00706-011-0607-2

Cited by 20 publications

(2 citation statements)

References 37 publications

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“…Substitution of hydrogen adjacent to the coordinated nitrogen in chelating ligands produced weak coordination and stabilized high spin states. [54,55] These complexes [Fe(dmbpy) 3 ] 21/31 [[56] are high spin whereas [Fe(bpy) 3 ] 21 are low spin. [57] Mixed ligand complexes are good strategy to adjust the ligand field to find a new generation of SCO complexes, that is, complexes 21-23 are in range in which they can show SCO behavior.…”

Section: Resultsmentioning

confidence: 99%

“…The order of ligand field strength observed toward Fe II are:

{SeCN}^{‐} \geq {SCN}^{‐} > {normalN}_{3}^{‐} > {Br}^{‐} > {Cl}^{‐}

For complexes 20 – 23 two bidentate ligands with different strength have been used. Substitution of hydrogen adjacent to the coordinated nitrogen in chelating ligands produced weak coordination and stabilized high spin states . These complexes [Fe(dmbpy) 3 ] 2+/3+[ are high spin whereas [Fe(bpy) 3 ] 2+ are low spin .…”

Section: Resultsmentioning

confidence: 99%

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Theoretical calculation and prediction for experimental design to obtain spin crossover complexes

Shahbazi-Raz

Adineh

Safari

et al. 2016

Int J of Quantum Chemistry

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DFT methods were utilized to study SCO complexes. [Fe(2btz)2(NCX)2] (2btz = 2,2′‐bithiazoline, X = S (1) and Se (2)), [Fe(phen)2(NCX)2] (phen = 1,10‐phenantroline, X = S (3) and Se (4)), and [Fe(bpy)2(NCS)2] (5) (bpy = 2,2′‐bipyridine) compounds, which have experimentally shown SCO behavior, were calculated. B3LYP, B3LYP*, OPBE, and OLYP with 6‐31G* and 6‐311 + G** basis sets were employed to calculate the ΔEHS/LS energy gap as a clue to find complexes with SCO behavior. It is found that calculated result by B3LYP* with c3 = 0.14 and OPBE methods and 6‐31G* basis set are in agreement with experimentally observed SCO complexes. Then, newly designed Fe(N‐N)2(X)2 complexes, where N‐N are bidentate nitrogen donor chelating ligands and X= SCN‐, SeCN‐, Cl‐, Br‐, I‐, normalN3‐ were chosen to see their potential to be SCO compounds. ΔEHS/LS for potential SCO complexes are estimated from 0.8 to 6.5 kcal/mol in B3LYP* and 0.6–5.7 kcal/mol in OPBE. These calculations suggest [Fe(bpy)2(NCSe)2], [Fe(5dmbpy)2(NCS)2], and [Fe(3‐BrPhen)2(NCSe)2] compounds have the ability to show SCO behavior. © 2016 Wiley Periodicals, Inc.

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Section: Resultsmentioning

confidence: 99%

“…The order of ligand field strength observed toward Fe II are:

{SeCN}^{‐} \geq {SCN}^{‐} > {normalN}_{3}^{‐} > {Br}^{‐} > {Cl}^{‐}

Section: Resultsmentioning

confidence: 99%

Theoretical calculation and prediction for experimental design to obtain spin crossover complexes

Shahbazi-Raz

Adineh

Safari

et al. 2016

Int J of Quantum Chemistry

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Dimeric and polymeric mercury(II) complexes containing 4-methyl-1,2,4-triazole-3-thiol ligand: X-ray studies, spectroscopic characterization, and thermal analyses

2014

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The polymer complex [Hg(l-mptrz) 2 ] n and two binuclear complexes of {[H 2 en][Hg 2 (mptrz) 4 (l-Br) 2 ]} and {[H 2 en][Hg 2 (mptrz) 4 (l-I) 2 ]} were prepared from the reaction of 4-methyl-1,2,4-triazole-3-thiol (Hmptrz) and ethylene diamine (en) with HgCl 2 , HgBr 2 , and HgI 2 in CH 3 OH, respectively. Complex [Hg(l-mptrz) 2 ] n was also prepared from the reaction of 4-methyl-1,2,4-triazole-3-thiol and ethylene diamine with Hg(OAc) 2 and Hg(SCN) 2 in CH 3 OH and Hg(NO 3 ) 2 ÁH 2 O in a mixture of CH 3 OH/ H 2 O. Analysis of these complexes was done by CHN elemental analysis, IR, UV-Vis, 1 H and 13 C NMR, and luminescence spectroscopy, as well as single-crystal X-ray diffraction. Thermal stabilities of these complexes were also studied by TGA/DTA analyses.

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Synthesis, characterization, crystal structure determination, and luminescence properties of two new gold(III) complexes with phenanthridine ligand

et al. 2014

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Synthesis, characterization, and crystal structural study of the iron(II) 4,4′-bithiazole complex [Fe(C6H4N2S2)3]2+(NO3 −)2

Cited by 20 publications

References 37 publications

Theoretical calculation and prediction for experimental design to obtain spin crossover complexes

Theoretical calculation and prediction for experimental design to obtain spin crossover complexes

Dimeric and polymeric mercury(II) complexes containing 4-methyl-1,2,4-triazole-3-thiol ligand: X-ray studies, spectroscopic characterization, and thermal analyses

Synthesis, characterization, crystal structure determination, and luminescence properties of two new gold(III) complexes with phenanthridine ligand

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