A new silver complex salt [Ag(N 2 C 11 H 10) 2 ]NO 3 (where N 2 C 11 H 10 = 4,5-dihydro-1H-benzo[g]indazole), has been synthesized and characterized by elemental and thermal analyses, IR and 1 HNMR spectroscopies, single crystal X-ray structure determination and DFT studies. Its molecular structure comprises of a silver center coordinated to two nitrogen atoms from two 4,5-dihydro-1H-benzo[g]indazole molecule giving rise to a cationic complex entity, [Ag(N 2 C 11 H 10) 2 ] + with 3 NO − as counter ion. The bulk structure is consolidated by N-H•••O, C-H•••π, Ag•••π and Ag•••O intermolecular interactions, thus generating a pseudo-helical network. The optimized structure, frontier molecular orbitals (HOMO and LUMO) and global reactivity descriptors were investigated by performing DFT calculations.

The reaction of 2-ethylimidazole and zinc formate monohydrate in 1:2 ratio in toluene leads to the formation of bis(2-ethylimidazole)bis(formato)zinc(II)-water (1/1), [Zn(N 2 H 8 C 5) 2 (OCHO) 2 ]•H 2 O, 1 which has been characterized by several techniques, including elemental and thermal analyses, IR, 1 HNMR and 13 CNMR spectroscopies, single crystal X-ray diffraction and DFT studies. The results obtained show that this complex crystallizes in the orthorhombic crystal system of the Pbca space group, with cell parameters a = 14.7230(2) Å, b = 7.3880(10) Å, c = 29.0843(4) Å, α = 90˚, β = 90˚, γ = 90˚, V = 3163.73 Å 3 and Z = 8. The zinc center is bound to two molecules of 2-ethylimidazole, two formate molecules in a tetrahedral coordination geometry. One water of crystallization is present in the coordination sphere of the compound. Its molecular crystalline structure is strengthened by O/N-H…O, O-H…π, O-H…H, C-H…O, H…π, π…O and π…π interactions. The optimized structure, frontier molecular orbitals, global reactivity descriptors, molecular electrostatic potential, natural bond orbitals and the Mulliken atomic charges were investigated through theoretical studies.

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.

No abstract

The reaction of benzene-1,2,3-tricarboxylate copper(II) trihydrate (Cu 3 (1,2,3-BTC) 2 •3H 2 O) and ethylenediamine (en) gave after recrystallization from methanol at room temperature violet crystalline solid of the polymeric two dimensional material {[Cu 3 (μ 3 -1,2,3-BTC)(μ 2 -1,2,3-BTC)(en) 3 (OH 2 ) 2 (OH)(μ 2 -OH 2 )] 2 •5H 2 O•O} n (1) as identified by single crystal X-ray diffraction analysis. The compound was also characterized by elemental analysis, FT-IR spectroscopy, UV-vis spectroscopy, thermogravimetric analysis (TGA) and magnetic susceptibility. The molecular structure indicates crystallization in the triclinic space group P-1 with the unit cell parameters a = 12.1205(3) Å, b = 12.7026(3) Å, c = 13.9890(3) Å, α = 75.034(1)˚, β = 74.957(1)˚, γ = 68.415(1)˚. Structural analysis also revealed that the dimeric compound is connected by Cu-O-Cu bridges and the dimer is further converted into a polymeric chain structure through bridging of one benzene-1,2,3-tricarboxylate ligand. Different coordination modes are observed at the copper atom. The Cu atom at the center is octahedral while the two other ones are pentacoordinated. Thermal analysis of the compound showed decomposition processes, while magnetic studies indicated a magnetic susceptibility μ of 3.21 BM.