Synthesis, Rietveld Refinement and DFT Studies of Bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) Hexafluorophosphate Complex Salt
| Autor: | Golngar Djimassingar, Tayo Alain Djampouo, Jean Jacques Anguile, Junior Ma Ntep Tobie Matemb, Tanyi Rogers Fomuta, Jean Ngoune, Justin Nenwa |
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| Rok vydání: | 2017 |
| Předmět: |
Indazole
010405 organic chemistry Rietveld refinement Hydrogen bond Inorganic chemistry Ionic bonding Triclinic crystal system 010402 general chemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Crystallography chemistry Hexafluorophosphate Powder diffraction Coordination geometry |
| Zdroj: | Open Journal of Inorganic Chemistry. :102-115 |
| ISSN: | 2161-7414 2161-7406 |
| Popis: | 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 A, b = 8.676 A, c = 9.226 A, α = 69.27° β = 89.86°, γ = 74.50°, V = 558.02 A3, 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. |
| Databáze: | OpenAIRE |
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