(C2N2H10)2Mg(HP2O7)2·2H2O synthesis and crystal structure

Essehli, Rachid; Bali, Brahim El; Lachkar, Mohammed; Dušek, Michal; Fejfarová, Karla; Bolte, Michael

doi:10.1007/s10870-006-9113-5

Cited by 6 publications

(6 citation statements)

References 13 publications

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“…Hydrogen atoms for the three water molecules were added geometrically (Table S3) on the basis of analogous small molecule structures containing magnesium coordinated by water. One was (bis(ethane-1,2-diammonium) diaqua-bis(hydrogen diphosphato)-magnesium deposited in the Cambridge Structural Database under the refcode GEQBIO . The second was magnesium bis(dihydrogen phosphate(I)) hexahydrate deposited in the Inorganic Crystal Structure Database under the code 2549 .…”

Section: Materials and Methodsmentioning

confidence: 99%

“…One was (bis(ethane-1,2-diammonium) diaqua-bis-(hydrogen diphosphato)-magnesium deposited in the Cambridge Structural Database 29 under the refcode GEQBIO. 30 The second was magnesium bis(dihydrogen phosphate(I)) hexahydrate deposited in the Inorganic Crystal Structure Database 31 under the code 2549. 32 The whole IFIT5 protein consists of 482 amino acid residues.…”

Section: Electrostatic Properties Calculationsmentioning

confidence: 99%

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The Role of Electrostatic Interactions in IFIT5-RNA Complexes Predicted by the UBDB+EPMM Method

et al. 2022

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Electrostatic energy has a significant contribution to intermolecular interaction energy, especially in biological systems. Unfortunately, precise quantum mechanics calculations are not feasible for large biological systems; hence, simpler calculation methods are required. We propose a method called UBDB+EPMM (University at Buffalo Pseudoatom DataBank + Exact Potential Multipole Moments), which shortens computational time without losing accuracy. Here, we characterize electrostatic interactions in selected complexes of IFIT proteins with RNA. IFIT proteins are effectors of the innate immune system, and by binding foreign RNA, they prevent the synthesis of viral proteins in human host cells; hence, they block the propagation of viruses. We show that by using the UBDB+EPMM method it is possible to describe protein-RNA interactions not only qualitatively but also quantitatively. Looking at the charge penetration contribution to electrostatic interactions, we find all amino acid residues with strong local interactions. Moreover, we confirm that electrostatic interaction of IFIT5 with pppRNA does not depend on the sequence of the RNA.

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Section: Materials and Methodsmentioning

confidence: 99%

Section: Electrostatic Properties Calculationsmentioning

confidence: 99%

The Role of Electrostatic Interactions in IFIT5-RNA Complexes Predicted by the UBDB+EPMM Method

et al. 2022

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“…The asymmetric and the symmetric COO stretching vibrations have been found at 1511-1528 and 1301-1320 cm -1 , respectively [32,33]. The difference (∆ν) of the asymmetric and symmetric carbonyl stretching frequencies is larger than 200 cm -1 , which indicates that the two carboxylate groups of the oxalate and malonate are coordinated to ruthenium(II) in cis-form [34][35][36]. The IR spectrum of complex 4 showed bands at 1187 and 1075 cm -1 assigned to the asymmetric and symmetric stretching vibration of the terminal ν(PO 3 ), respectively.…”

Section: Ir Spectramentioning

confidence: 99%

“…The IR spectrum of complex 4 showed bands at 1187 and 1075 cm -1 assigned to the asymmetric and symmetric stretching vibration of the terminal ν(PO 3 ), respectively. The existence of ν(PO 3 ) in the complex spectrum indicates that [P 2 O 7 ] ring adopts a bent configuration [18,[34][35][36]. The experimental and calculated IR spectra of the ligand and complexes 1-4 are shown in Figs.…”

Section: Ir Spectramentioning

confidence: 99%

Soluble Cytotoxic Ruthenium(II) Complexes with 2-Hydrazinopyridine

Soliman

Attaby

Alajrawy

et al. 2019

Russ. J. Inorg. Chem.

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New water soluble Ru(II) binary complex [Ru(C 5 H 7 N 3 )(X)(H 2 O) 2 ] with 2-hydrazinopyridine and its ternary complexes with X = dichloride, oxalate, malonate or pyrophosphate ligands have been synthesized. The complexes have been characterized using elemental analyses, mass, IR, and UV-Vis. spectroscopies, cyclic voltammetry, magnetic susceptibility, and thermal analysis. The complexes are diamagnetic and the electronic spectral data showed that peaks are due to low spin octahedral Ru(II) complexes. The optimized structures of the complexes 1-4 indicate distorted octahedral geometry with bond angles around the ruthenium atom ranged from 80.44° to 99.64°. The values of the electronic energies (-635 to -1145 a.u.), the highest occupied molecular orbital energies (-0.181 to 0.073 a.u.) and lowest unoccupied molecular orbital energies (-0.056 to 0.167 a.u.) indicate the stability of the complexes. The complexes are polarized as indicated from the dipole moment values (9.39-14.27 Debye). The complexes have noticeable cytotoxicity with IC 50 (μM): 0.

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“…In contrast to numerous hybrid organic inorganic metal phosphates and phosphites reported [18][19][20][21][22], the structural chemistry of homologous pyrophosphates is relatively rare. Within our research group, we published the synthesis and crystal structure of (NH 3 (CH 2 ) 2 NH 3 ) 2 [Me(HP 2 O 7 ) 2 •2H 2 O] [Me = Mg [23], Co, Ni [24] and Ln 2 (NH 2 (CH 2 ) 2 NH 2 )(HP 2 O 7 ) 2 •4H 2 O (Ln=Eu, Tb, Er) [25]. A novel 3-D manganese open-framework, [NH 3 (CH 2 ) 2 NH 3 ][MnP 2 O 7 ] has been synthesized under ionothermal conditions and characterized by single crystal X-ray diffraction [26].…”

Section: I-introductionmentioning

confidence: 99%