Abstract
The new salt bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate, [Ag(N2H10C11)2]PF6, has been synthesized in methanol at ambient temperature and characterized by elemental and thermal analyses, FTIR and 1HNMR 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 Å3, 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(N2H10C11)2]+, with a linear coordination geometry around the silver center. The hexafluorophosphate ion, , 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.
Highlights
Pyrazole is a five-membered heterocycle, made up of three carbon atoms and two nitrogen atoms in adjacent positions
In continuation of this research program which aims to deepen the coordination ability of pyrazole derivatives, we report the synthesis, characterization and DFT studies of bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate complex salt, [Ag(N2H10C11)2]PF6, the crystallographic structure of which was assessed through Rietveld refinement from powder diffraction data
The compound [Ag(N2H10C11)2]PF6 was synthesized through the reaction of 4,5-dihydro-1H-benzo[g]indazole with silver(I) hexafluorophosphate in methanol, at ambient temperature according to Equation (7)
Summary
Pyrazole is a five-membered heterocycle, made up of three carbon atoms and two nitrogen atoms in adjacent positions Numerous compounds containing this organic molecule are known to exhibit anti-hyperglycemic, analgesic, anti-inflammatory, antipyretic, antibacterial, antimicrobial, antihypertensive and antidepressant activities [1] [2] [3]. The coordination chemistry of pyrazole derivatives continues receiving considerable attention, due to the ability of these molecules to act as remarkably flexible ligand systems in complexation with a wide range of metal ions [4] [5] [6]. They coordinate metal centers through their N2 atoms and form interesting hydrogen interactions. In continuation of this research program which aims to deepen the coordination ability of pyrazole derivatives, we report the synthesis, characterization and DFT studies of bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) hexafluorophosphate complex salt, [Ag(N2H10C11)2]PF6, the crystallographic structure of which was assessed through Rietveld refinement from powder diffraction data
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
