Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5-dinitrobenzoic acid.

The synthesis and detailed description of the crystal structure and energetic features of the 1:1 cocrystal of carbamazepine (5H-dibenzo[b,f]azepine-5-carboxamide, CBZ) with 3,5-dinitrobenzoic acid (35DNBA), i.e. C15H12N2O·C7H4N2O6, are reported. The CBZ and 35DNBA molecules are packed in alternately arranged layers. Two characteristic R22(8) and R22(16) hydrogen-bond ring motifs have been found. The supramolecular architecture, besides the network of hydrogen bonds, is also stabilized by numerous C-H…π, C=O…π, N-O…π, N-O…C and C=O…N weak intermolecular contacts involving neighbouring molecules in the crystal network. Identified interactions have been discussed in detail on the basis of a structural and energetic analysis. The latter approach, performed using the Pixel and CrystalExplorer programs, yielded additional information about the lattice energy and energetic landscape of the respective interactions in the crystal of CBZ·3DNBA with the evaluation of electrostatic, polarization, repulsion and dispersion terms.

Functional insights of a molecular complex pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid on infectious agents and ctDNA – A comparative biological screening and complementary theoretical calculations

Systematic identification and quantification of active radical sites in a small molecule, pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid as well as in the stable free radical (DPPH) were carried out by Fukui functions calculation using DFT functional with B3LYP/6-311++G(d,p) level of basis set. Bioactive Lewis acid-base compound, pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid (PDNB:DNBA) has been synthesized and crystallized by slow evaporation – solution method at 30 °C. Various functional groups and the structural arrangements were ascertained from spectral and XRD analyses, respectively.
UV-vis spectral analysis was used to find out the stability of the anticipated drug for about 60 min using methanol as a solvent. Stabilization of the compound was linked to the presence of enormous N-H…O, O-H…O and C-H…O hydrogen bonding interactions identified through Hirshfeld surface analysis. Chemical stability and reactivity of the drug were validated from theoretical optimization and HOMO-LUMO analysis.
Active nucleophilic, electrophilic and radical sites of PDNB:DNBA were also identified from molecular electrostatic potential analysis. Inhibition of growth of pathogens in screening experiments by the proposed drug attests its suitability in biological applications. Antioxidant activity of the compound, PDNB:DNBA, endorses its aptness for scavenging reactive radicals. Fluorimetry experiments confirm hyperchromism in DNA binding analysis proving groove mode of binding. Molecular docking explored the various modes of intermolecular interactions of the drug with microbes as well as DNA.

3,5-Dinitrobenzoic acid-capped upconverting nanocrystals for the selective detection of melamine.

In this Research Article, we report for the first time the use of upconverting nanoparticles to detect melamine up to nanomolar concentration. Detection of melamine is important as it is one of the adulterant in protein rich food products due to its high nitrogen content. In this work, we have shown how the electron deficient 3,5-dinitrobenzoic acid (DNB)-coated Er/Yb-NaYF4 nanocrystals can specifically bind to electron rich melamine and alter the upconverting property of the nanocrystals. This selective binding led to the quenching of the upconversion emission from the nanocrystals.
The high selectivity is verified by the addition of various analytes similar in structure with that of melamine. In addition, the selective quenching of the upconversion emission is reversible with the addition of dilute acid. This process has been repeated for more than five cycles with only a slight decrease in the sensing ability. The study was also extended to real milk samples, where the milk adulterated with melamine quenches the emission intensity of the DNB coated NaYF4:Er/Yb nanocrystals, whereas hardly any change is noted for the unadulterated milk sample. The high robustness and the sharp emission peaks make Er(3+)/Yb(3+)-doped NaYF4 nanocrystals a potential melamine sensing material over other organic fluorophores and nanocrystals possessing broad emissions.

Study of inclusion complex between 2,6-dinitrobenzoic acid and β-cyclodextrin by 1H NMR, 2D 1H NMR (ROESY), FT-IR, XRD, SEM and photophysical methods.

The formation of host-guest inclusion complex of 2,6-dinitrobenzoic acid (2,6-DNB) with nano-hydrophobic cavity of β-cyclodextrin (β-CD) in solution phase has been studied by UV-visible spectroscopy and electrochemical analysis (cyclic voltammetry, CV). The effect of acid-base concentrations of 2,6-DNB has been studied in presence and absence of β-CD to determination for the ground state acidity constant (pKa).
The binding constant of inclusion complex at 303 K was calculated using Benesi-Hildebrand plot and thermodynamic parameter (ΔG) was also calculated. The solid inclusion complex formation between β-CD and 2,6-DNB was confirmed by 1H NMR, 2D 1H NMR (ROESY), FT-IR, XRD and SEM analysis. A schematic representation of this inclusion process was proposed by molecular docking studies using patch dock server.

Creation of a ternary complex between a crown ether, 4-aminobenzoic acid and 3,5-dinitrobenzoic acid.

The creation of ternary multi-component crystals through the introduction of 18-crown-6 to direct the hydrogen-bonding motifs of the other molecular components was investigated for 3,5-dinitrobenzoic acid (3,5-dnba) with 4-aminobenzoic acid (4-aba). The creation of a binary complex between 18-crown-6 and 4-aba (C12H24O6·2C7H7NO2)2 and a ternary salt between 3,5-dnba, 18-crown-6 and 4-aba (C12H24O6·C7H8NO2(+)·C7H3N2O6(-)·C7H4N2O6) were confirmed by single-crystal structure determination. In both structures, the amino molecules bind to the crown ether through N-H…O hydrogen bonds, leaving available only a single O atom site on the crown with restricted geometry to potentially accept a hydrogen bond from 3,5-dnba.
While 3,5-dnba and 4-aba form a binary co-crystal containing neutral molecules, the shape-selective nature of 18-crown-6 preferentially binds protonated amino molecules, thereby leading to the formation of the ternary salt, despite the predicted low concentration of the protonated species in the crystallizing solution. Thus, through the choice of crown ether it may be possible to control both location and nature of the available bonding sites for the designed creation of ternary crystals.

Hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-dinitrobenzoic acid, 4-nitrobenzoic acid and 2,4-dichlorobenzoic acid

The structures of ammonium 3,5-dinitrobenzoate, NH4(+) · C7H3N2O6(-), (I), ammonium 4-nitrobenzoate dihydrate, NH4(+) · C7H4NO4(-) · 2H2O, (II), and ammonium 2,4-dichlorobenzoate hemihydrate, NH4(+) · C7H3Cl2O2(-) · 0.5H2O, (III), have been determined and their hydrogen-bonded structures are described. All three salts form hydrogen-bonded polymeric structures, viz. three-dimensional in (I) and two-dimensional in (II) and (III). With (I), a primary cation-anion cyclic association is formed [graph set R4(3)(10)] through N-H…O hydrogen bonds, involving a carboxylate group with both O atoms contributing to the hydrogen bonds (denoted O,O’-carboxylate) on one side and a carboxylate group with one O atom involved in two hydrogen bonds (denoted O-carboxylate) on the other.
Structure extension involves N-H…O hydrogen bonds to both carboxylate and nitro O-atom acceptors. With structure (II), the primary inter-species interactions and structure extension into layers lying parallel to (001) are through conjoined cyclic hydrogen-bonding motifs, viz. R4(3)(10) (one cation, an O,O’-carboxylate group and two water molecules) and centrosymmetric R4(2)(8) (two cations and two water molecules).

2-Chloro-3,5-Dinitrobenzoic Acid

abx188225-1000g Abbexa 1000 g 526.8 EUR

Okadaic acid, free acid

OL1198 Bio Basic 50ug 231.22 EUR

Octanoic acid (Caorylic acid)

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Fumalic acid(Ferulic acid)

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Asterric Acid

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Asterric Acid

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Zoledronic Acid

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Pressinoic Acid

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MB acid

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Mycophenolic acid

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Oleanolic Acid

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Oleanolic Acid

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The structure of (III) also has conjoined R4(3)(10) and centrosymmetric R4(2)(8) motifs in the layered structure but these differ in that the first motif involves one cation, an O,O’-carboxylate group, an O-carboxylate group and one water molecule, and the second motif involves two cations and two O-carboxylate groups. The layers lie parallel to (100). The structures of salt hydrates (II) and (III), displaying two-dimensional layered arrays through conjoined hydrogen-bonded nets, provide further illustration of a previously indicated trend among ammonium salts of carboxylic acids, but the anhydrous three-dimensional structure of (I) is inconsistent with that trend.