Homoscorpionate (Tris(pyrazolyl)borate) Ligands Containing Tethered 3-Phenyl Groups

Rheingold, Arnold L.; Ostrander, Robert L.; Haggerty, Brian S.; Trofimenko, Swiatoslaw

doi:10.1021/ic00095a009

Cited by 113 publications

(100 citation statements)

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“…The X-Ray Crystal Structure of 2c. The structure of 2c was determined by Xray diffraction, and an ORTEP view of the molecule is shown in the Figure. The coordination geometry around the T1-atom is similar to that found in the related complexes Tp'""T1 [26], TppTo'Tl [27], Tp(4tB"Ph)2T1 [28], and Tp"T1 [29], the T1-atom adopting a pyramidal geometry with respect to the three bound N-donors N(la), N(laa), and N( lb). The molecule contains a mirror plane, the two symmetry-related TI-N distances Tl(1)-N(1a) (2.724(7) A and T1-N(1aa) (2.725(7) A) being significantly shorter than the third T1( 1)-N(1b) (2.675(10) A).…”

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confidence: 68%

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High‐Yield Syntheses of Sodium, Potassium, and Thallium Hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borates and the X‐ray crystal structure of {hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borato} thallium(I)

Renn¹,

Venanzi²,

Marteletti

et al. 1995

Helvetica Chimica Acta

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An improved synthesis of 3,5-bis(trifluoromethyl)pyrazole (1) is described. This compound was used for the high-yield syntheses of the tris(pyrazoly1)borates Nd[HB(3,5-(CF3),-pz),1 (2a) and the corresponding potassium salt, 2b, starting from 1 and NaBH, and KBH,, respectively. A convenient route to the corresponding thallium(1) salt, 2c, using thallium(1) acetate and either 2a or 2b in CHCI,, is also described. The sodium (3a), potasium (3b), and thallium (3c) salts of bis(pyrazoly1)borate [H,B(3,5-(CF3),-pz),]-were also prepared. The above pyrazolylborates were characterized by 'H-, I3C-, I9F-, and "B-NMR spectroscopy. The X-ray crystal structure of the thallium derivative 2c was determined. The compound crystallizes in the monoclinic space group P2,/rn with a = 8.248(9) A, b = 15.034(12)& c = 9.243(8)A,p = 100.10(7)O,Z = 2. TheTI-atomadoptsapyramidalgeometry with respect to the three N-atoms. However, two TI-N distances (2.725(7) A) are longer than the third (2.675(10) A).

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confidence: 68%

“…Furthermore, a significant broadening of the resonances in TppTa'T1 was ascribed to unresolved coupling with '05Tl [27]. However, no splittings due to this isotope were reported for Tp(4'B"Ph)2T1 [28] and Tp'Tl (Tp" = hydrotris(2H-benz[g]-4,5-dihydroindazol-2-yl)borate) [29].…”

mentioning

confidence: 96%

High‐Yield Syntheses of Sodium, Potassium, and Thallium Hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borates and the X‐ray crystal structure of {hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borato} thallium(I)

Renn¹,

Venanzi²,

Marteletti

et al. 1995

Helvetica Chimica Acta

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“…[25] Ligand L 1 , [17] 5-methyl-3-phenylpyrazole, [26] and N-(o-dimethylphenyl)thioimidazole [27] were prepared according to the published procedures. All other starting materials were commercially available.…”

Section: Methodsmentioning

confidence: 99%

Biomimetic Thiolate Alkylation with Zinc Pyrazolylbis(thioimidazolyl)borate Complexes

Ibrahim

Benkmil

et al. 2005

Eur J Inorg Chem

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The NS 2 ZnX coordination in thiolate-alkylating zinc enzymes is reproduced in (tripod)ZnX complexes with substituted pyrazolylbis(thioimidazolyl)borate tripod ligands. Intermediate (tripod)Zn nitrates and perchlorates are converted into (tripod)Zn thiolates, including the biologically relevant homocysteinate. Methylation with CH 3 I converts these to (tripod)ZnI and the corresponding thioethers CH 3 SR, including methionine. A kinetic investigation has shown the alky-

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“…The ligand, 4,5-dihydro-1H-benzo[g]indazole was prepared following Trofimenko's reported procedure [15]. The synthesis of the complex was carried out in air.…”

Section: Materials and Experimental Proceduresmentioning

confidence: 99%

“…The pyrazole derivative, 4,5-dihydro-1H-benzo[g]indazole, is a bulky ligand synthesized and characterized by Trofimenko and co-workers [15]. Very recently, investigation of the coordination reactivity of this versatile pyrazole ligand towards silver(I) nitrate in methanol led to formation of a pseudo linear bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) nitrate ([Ag(N 2 H 10 C 11 ) 2 ]NO 3 ) adduct [16].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Rietveld Refinement and DFT Studies of Bis(4,5-dihydro-1<i>H</i>-benzo[g]indazole)silver(I) Hexafluorophosphate Complex Salt

Fomuta¹,

Ngoune²,

Djimassingar³

et al. 2017

OJIC

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The new salt bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate, [Ag(N 2 H 10 C 11 ) 2 ]PF 6 , has been synthesized in methanol at ambient temperature and characterized by elemental and thermal analyses, FTIR and 1 HNMR spectroscopies, Rietveld refinement from powder diffraction data and DFT studies. The salt crystallizes in the triclinic space group P-1 with the parameters: a = 7.776 Å, b = 8.676 Å, c = 9.226 Å, α = 69.27˚ β = 89.86˚, γ = 74.50˚, V = 558.02 Å 3 , Z = 1. In the structure, the silver center is coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole ligands, forming a centrosymmetric complex cation, [Ag(N 2 H 10 C 11 ) 2 ] + , with a linear coordination geometry around the silver center. The hexafluorophosphate ion, 6 PF − , acts as counter anion. The crystal packing is governed by N-H···F and C-H···F hydrogen bonds that interconnect the ionic constituents and Ag···F and Ag···π interactions help for the stabilization of the packing. The optimized structure was obtained at B3LYP/LanL2DZ level in the gas phase. The stability and reactivity of the structure were studied using respectively HOMO-LUMO gap and electronic global quantities (ionization potential (I) and electron affinity (A)) as descriptors.

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Homoscorpionate (Tris(pyrazolyl)borate) Ligands Containing Tethered 3-Phenyl Groups

Cited by 113 publications

References 4 publications

High‐Yield Syntheses of Sodium, Potassium, and Thallium Hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borates and the X‐ray crystal structure of {hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borato} thallium(I)

High‐Yield Syntheses of Sodium, Potassium, and Thallium Hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borates and the X‐ray crystal structure of {hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borato} thallium(I)

Biomimetic Thiolate Alkylation with Zinc Pyrazolylbis(thioimidazolyl)borate Complexes

Synthesis, Rietveld Refinement and DFT Studies of Bis(4,5-dihydro-1<i>H</i>-benzo[g]indazole)silver(I) Hexafluorophosphate Complex Salt

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Homoscorpionate (Tris(pyrazolyl)borate) Ligands Containing Tethered 3-Phenyl Groups

Cited by 113 publications

References 4 publications

High‐Yield Syntheses of Sodium, Potassium, and Thallium Hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borates and the X‐ray crystal structure of {hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borato} thallium(I)

High‐Yield Syntheses of Sodium, Potassium, and Thallium Hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borates and the X‐ray crystal structure of {hydrotris[3,5‐bis(trifluoromethyl)pyrazolyl]borato} thallium(I)

Biomimetic Thiolate Alkylation with Zinc Pyrazolylbis(thioimidazolyl)borate Complexes

Synthesis, Rietveld Refinement and DFT Studies of Bis(4,5-dihydro-1&lt;i&gt;H&lt;/i&gt;-benzo[g]indazole)silver(I) Hexafluorophosphate Complex Salt

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Synthesis, Rietveld Refinement and DFT Studies of Bis(4,5-dihydro-1<i>H</i>-benzo[g]indazole)silver(I) Hexafluorophosphate Complex Salt