Synthesis and Physico-Chemical Studies of a New Noncentrosymmetric Bis[N-(2-hydroxyethyl)piperazine-1,4-diium] Tetrakis(hydrogen oxalate) Trihydrate: [C6H16N2O]2(HC2O4)4·3H2O

Abstract

The new noncentrosymmetric oxalate with the general formula [C 6 H 16 N 2 O] 2 (HC 2 O 4 ) 4 Á3H 2 O, has been synthesized and single crystals were grown from aqueous solution by slow evaporation technique. Single crystal X-ray diffraction study on grown crystal reveals that they belong to triclinic system with space group P1. The unit cell dimensions are: a = 5.688 (2) (3) Å 3 and Z = 1. The structure has been solved using a direct method and refined to a reliability R factor of 0.052. The structure is built up from anionic chains parallel to the a-axis. These chains are interconnected by the organic cations and water molecules via hydrogen bonds so as to build a three dimensional arrangement. FT-IR spectrum confirms the presence of the functional groups in the synthesized material. The 13 C CP-MAS NMR spectrum is in agreement with the X-ray structure. UV-Vis spectrum indicates that the crystal is transparent in UV and visible region with a lower cutoff wavelength of 212 nm. The DSC curve indicates that the crystal is thermally stable up to 330 K. Graphical Abstract The molecular structure of bis(N-(2-hydroxyethyl)piperazine-1,4-diium) Tetrakis(hydrogen oxalate) Trihydrate is formed by N-(2-hydroxyethyl)piperazine-1,4-diium cations, oxalate anions and water molecules held together by means of N-H_O, C-H_O, O-H_OW and OW-H_OW(O) hydrogen bonds to form three-dimensional network.

Synthesis, crystal structure, vibrational and optical properties of a new Pb(II) complex (2-hydroxyethyl)piperazine-1,4-diium tetrachloroplombate(II) C6H16N2OPbCl4

“…They are among the most important backbones in today's drug discovery industries. The piperazine scaffold is an important pharmacophore found in a large number of biologically active compounds [14][15][16][17][18]. Based on the above considerations, in the present work, we report the synthesis, structure, Hirshfeld surface, spectroscopic measurement, optical study and thermal analysis of a new hybrid material: (2-hydroxyethyl) piperazine-1,4-diium tetrachloroplombate(II), C 6 H 16 N 2 OPbCl 4.…”

“…Their calculated values for the N2-C3-C4-N1-C1-C2 ring are Q=0.5785Å, q 2 =0.0072Å, q 3 =-0.5784Å, θ =179.29° and φ =-164.35°, corresponding to the most stable chair conformation(Fig.S2). Its geometrical details are presented inTable S1, showing that the N-C, C-C and C-O distances are between 1.415(13) Å and 1.529(14) Å, and the N-C-C, C-N-C and C-C-O angles are varying from 108.7(8)° to 112.4 (8)°. This distances and angles agree well with those observed in other compounds with the same organic cation[14,16].…”

Comparative Interrelationship of the Structural, Nonlinear-Optical and Other Acentric Properties for Oxide, Borate and Carbonate Crystals

“…For the last years, more intensive studies have been carried out in the search and synthesis of new carbon-containing oxide crystals, which are also of higher transparence in the UV spectral ranges [20][21][22][23][24][25][131][132][133][134][135][136][137][138][139][140][141][142][143][144][145] (carbonates [132,138,140,143,144], tartrates [133][134][135]145], formates [136], oxalates [137], acetates [109], and fluoride-carbonates [20][21][22][23][24][25]). These crystals also have their high optical damage threshold and the phase-matching angles in the UV spectral range.…”

“…These crystals also have their high optical damage threshold and the phase-matching angles in the UV spectral range. Besides, many complex carbon-oxide compounds with borates, hydroxides [139,140], having both π-and σ-oxide bonds, and also hydrogen O-H bonds, including borate-carbonate, borate-acetate, borate-formate, borate-oxalate, borate-tartrate and other compounds with several different cations, or anions [109,133,137,[139][140][141][142], are known. The search of such materials was carried out among fluorides, borates, carbonates and their derivatives.…”