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

Abstract

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.

Synthesis, Structural Characterization and Computational Studies of Bis(2-Ethylimidazole) Bis(Formato)Zinc(II)-Water (1/1)

“…This observed band, expected around 3300 cm −1 is shifted to lower wave number, due to the involvement of these protons in hydrogen bond formation with the oxygen atoms of the formate anion and that of water of crystallization. The weak multiple bands in the interval 2900 -2800 cm − [15]. Moreover, the sharp absorption obtained at 1600 cm −1 is due to C=O vibrations while the sharp multiple bands appearing in the interval 1497 and 1473 cm −1 correspond to the vibrations of C = C and C = N of the imidazole unit.…”

Synthesis and antimicrobial evaluation of a pyrazoline-pyridine silver(I) complex: DNA-interaction and anti-biofilm activity

“…1985) basis set were used. The hybrid B3LYP functional along with this basis set was applied to study of silver (I)-organic ligand complexes reported in the literature (Fomuta et al 2017;Altu ¨rk et al 2017). All calculations were performed using Gaussian 03 program package (Frisch et al 2004).…”