1,819,087 research outputs found
4-[Bis(3-phenyl-1H-pyrazol-1-yl)meth-yl]benzene-1,2-diol
No full textThe title compound, C25H20N4O2, is a ditopic ortho-hydroquinone-based bis(pyrazol-1-yl)methane ligand. The dihedral angles between the planes of the pyrazole rings and their attached phenyl rings are 17.4 (3) and 5.9 (4)°. The pyrazole rings make a dihedral angle of 87.84 (16)°. One of the two hydroxy groups forms an intramolecular hydrogen bond to the other hydroxy group, whereas the second is involved in an intermolecular O—H[cdots, three dots, centered]N hydrogen bond. As a result of these intermolecular hydrogen bonds, helical chains running along the b axis are formed
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Influence of diluent alkyl substitution on the extraction of Am(III) and Eu(III) by a 6,6’-bis(1,2,4-triazin-3-yl)-2,2’-bipyridine ligand dissolved in alkylated cyclohexanone Diluents
Full text linkSeveral alkylated cyclohexanones were investigated as potential diluents for the selective extraction of Am(III) from Eu(III) from nitric acid solutions by the CyMe4-BTBP ligand. No significant extraction of either of the metal ions was observed for these diluents themselves. In the extractions from 1 M HNO3, 3-methylcyclohexanone and 4-methylcyclohexanone gave comparable results to cyclohexanone whereas in the extractions from 4 M HNO3, 2-methylcyclohexanone, 3-methylcyclohexanone and 4-methylcyclohexanone all gave superior results. For the monomethylated diluents, DAm and SFAm/Eu decreased in the order of alkyl substitution 2 > 4 ~ 3. However, alkyl substitution of cyclohexanone significantly slows down the extraction kinetics compared to cyclohexanone, and the position of alkyl substitution was found to play an important role in the solvents properties. 3-Methylcyclohexanone was identified as the most promising of the diluent
2-(1H-Benzotriazol-1-yl)-1-(furan-2-yl)ethanol
No full textIn the title compound, C12H11N3O2, the benzotriazole ring system is approximately planar [maximum deviation = 0.008 (1) angstrom] and its mean plane is oriented at a dihedral angle of 24.05 (4)degrees with respect to the furan ring. In the crystal, O-H center dot center dot center dot N hydrogen bonds link the molecules into chains along the ac diagonal. pi-pi stacking between the furan rings, between the triazole and benzene rings, and between the benzene rings [centroid-centroid distances = 3.724 (1), 3.786 (1) and 3.8623 (9) A] are also observed
DataSheet1_MgO NPs catalyzed the synthesis of novel pyridin-3-yl-pyrimidin-2-yl-aminophenyl-amide derivatives and evaluation of pharmacokinetic profiles and biological activity.PDF
No full textIn this study, novel pyridin-3-yl-pyrimidin-2-yl-aminophenyl-amide derivatives using two methods, namely, using trimethylamine as a classical method and using magnesium oxide nanoparticles, were synthesized. Biological activities of the derivatives such as inhibitors of receptor tyrosine kinase, pharmacokinetics profiles, anticancer activity against lung cancer, antibacterial and antifungal activity against specialized aquatic bacterial species, Gram-positive and Gram-negative species, and fungal species, and antioxidant activity were evaluated. The structures of synthetic derivatives were confirmed using FT-IR, 1H-NMR, and 13C-NMR spectra and elemental analysis. The results showed that these compounds possess more cytotoxic activity than the reference drug (i.e., imatinib). Furthermore, compound IIB gives ten-fold lower IC50 values (0.229 μM) than imatinib (2.479 μM) when tested against (A549) lung cancer cell lines employing MTT assay. To investigate antibacterial and antifungal activities, minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), and minimum fungicidal concentration (MFC) parameters were evaluated, and derivative IIC showed the highest activity (MIC 16–128 μg/mL), which can be attributed to its structure. In addition, the antibacterial and antifungal properties of the derivatives were higher than some drugs. The antioxidant property of the derivatives was studied by using the DPPH (2,2-diphenylpicrylhydrazyl) method, and the results showed that the evaluated IC50 value was close to the IC50 value of ascorbic acid (4.45–4.83 μg/mL).</p
Solvation effect on photophysical properties and ESIPT behaviours for 2-benzooxazol-2-yl-6-thiophen-2-yl-phenol fluorophore: a theoretical study
No full textInspired by its potential applications of organic luminescence and fluorescence probe materials for 2-(2′-hydroxyphenyl)benzazoles (HBX) derivatives, this study mainly investigates the excited-state behaviours of a novel 2-benzooxazol-2-yl-6-thiophen-2-yl-phenol (BYTYP) fluorophore. Theoretical exploration has been conducted on the solvent-dependent interactions of excited-state intramolecular hydrogen bonding and the process of excited-state intramolecular proton transfer (ESIPT) for BYTYP. By combining optimised geometrical modifications, infrared (IR) vibrational spectra and the core-valence bifurcation (CVB) index, hydrogen bonding strengthening can be confirmed. Predicting the bond energy (EHB), we assert that nonpolar solvents are more conducive to enhancing hydrogen bonding interactions. The ESIPT tendency of BYTYP is further elucidated by charge reorganisation resulting from photoexcitation. By exploring potential energy surfaces (PESs) and identifying transition states (TS), we have uncovered the solvent-polarity-controlled ESIPT behaviours. We hope these insights into excited-state dynamics will facilitate the design and development of novel fluorescent sensors in future.</p
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The separation of americium(III) from europium(III) by two new 6,6'-bistriazinyl-2,2'-bipyridines in different diluents
No full textThe synthesis and extraction of americium(III) and europium(III) from aqueous nitric acid solutions by the new BTBP ligands 6,6’-bis(5,5,7,7- tetramethyl-5,7-dihydrofuro[3,4-e]-1,2,4-triazin-3-yl)-2,2’-bipyridine (Cy5-O-Me4-BTBP), and 6,6’-bis(5,5,7,7-tetramethyl-5,7-dihydrothieno[3,4-e]-1,2,4-triazin-3-yl)- 2,2’-bipyridine (Cy5-S-Me4-BTBP) is described. The affinity for Am(III) and the
selectivity for Am(III) over Eu(III) of Cy5-S-Me4-BTBP were generally higher than for Cy5-O-Me4-BTBP. For both ligands, the extraction of Am(III) and Eu(III) from 3 M HNO3 into 3 mM organic solutions varied with the diluent used. The
highest distribution ratios and separation factors observed were in cyclohexanone and 2-methylcyclohexanone, respectively. For Cy5-S-Me4-BTBP, there is a strong
correlation between the distribution ratio for Am(III) and the permittivity of the diluent used. With 1-octanol as the diluent, low distribution ratios (D(Am) < 1) were observed for Cy5-S-Me4-BTBP although this ligand extracts Am(III) selectively (SFAm/Eu = 16-46 from 1-4 M HNO3). For Cy5-S-Me4-BTBP, Am(III) is extracted as the disolvate. The distribution ratios for Am(III), and the separation
factors for Am(III) over Eu(III) are both significantly higher for CyMe4-BTBP than they are for Cy5-O-Me4-BTBP and Cy5-S-Me4-BTBP in cyclohexanone. Changing the diluent from cyclohexanone to 2-methylcyclohexanone leads to a
decrease in D(Am) but an increase in SFAm/Eu for Cy5-S-Me4-BTBP
Intramolecular P–H···H–Si Dihydrogen Bonding in the 5‑Dimethylsilyl-9,9-dimethylxanthen-4-yl-diphenylphosphonium Cation
No full textThe synthesis of
4-bromo-5-diphenylphosphino-9,9-dimethylxanthene
(1a), 4-bromo-6-diphenylphosphinodibenzofuran (1b), 4-diphenylphosphino-5-dimethylsilyl-9,9-dimethylxanthene
(2a), 4-diphenylphosphino-6-dimethylsilyldibenzofuran
(2b), 5-dimethylsilyl-9,9-dimethylxanthen-4-yl-diphenylphosphonium
tetrakis(pentafluorophenyl)borate [3a][B(C6F5)4], and 6-dimethylsilyldibenzofuran-4-yl-diphenylphosphonium
tetrakis(pentafluorophenyl)borate [3b][B(C6F5)4] was reported. Unlike the benzofuran derivate
[3b]+, the xanthene derivative [3a]+ shows an intramolecular dihydrogen bond of the type
P–H···H–Si, which was studied by DFT
calculation using a set of real-space bond indicators (RSBIs) derived
from the Atoms-In-Molecules (AIM), Non-Covalent Interactions (NCI)
indicator, and Electron Localizability Indicator (ELI-D) methods.
Neither [3a]+ nor [3b]+ shows any propensity to release dihydrogen to give the 4-diphenylphosphino-9,9-dimethylxanthen-5-yl-dimethylsilyl
cation [4a]+ or the 4-diphenylphosphino-dibenzofuran-5-yl-dimethylsilyl
cation [4b]+, respectively
Intramolecular P–H···H–Si Dihydrogen Bonding in the 5‑Dimethylsilyl-9,9-dimethylxanthen-4-yl-diphenylphosphonium Cation
No full textThe synthesis of
4-bromo-5-diphenylphosphino-9,9-dimethylxanthene
(1a), 4-bromo-6-diphenylphosphinodibenzofuran (1b), 4-diphenylphosphino-5-dimethylsilyl-9,9-dimethylxanthene
(2a), 4-diphenylphosphino-6-dimethylsilyldibenzofuran
(2b), 5-dimethylsilyl-9,9-dimethylxanthen-4-yl-diphenylphosphonium
tetrakis(pentafluorophenyl)borate [3a][B(C6F5)4], and 6-dimethylsilyldibenzofuran-4-yl-diphenylphosphonium
tetrakis(pentafluorophenyl)borate [3b][B(C6F5)4] was reported. Unlike the benzofuran derivate
[3b]+, the xanthene derivative [3a]+ shows an intramolecular dihydrogen bond of the type
P–H···H–Si, which was studied by DFT
calculation using a set of real-space bond indicators (RSBIs) derived
from the Atoms-In-Molecules (AIM), Non-Covalent Interactions (NCI)
indicator, and Electron Localizability Indicator (ELI-D) methods.
Neither [3a]+ nor [3b]+ shows any propensity to release dihydrogen to give the 4-diphenylphosphino-9,9-dimethylxanthen-5-yl-dimethylsilyl
cation [4a]+ or the 4-diphenylphosphino-dibenzofuran-5-yl-dimethylsilyl
cation [4b]+, respectively
Access to Isoquinolin-2(1<i>H</i>)‑yl-acetamides and Isoindolin-2-yl-acetamides from a Common MCR Precursor
No full textWe achieved a divergent synthesis of isoquinolin-2(1H)-yl-acetamides (16 examples, up to 90% yields) and regioselective
isoindolin-2-yl-acetamides (14 examples, up to 93% yields) in moderate
to good yields by reacting various substituted ethanones or terminal
alkynes with Ugi-4CR intermediates via an ammonia-Ugi-4CR/Copper(I)-catalyzed
annulation sequence reaction. The same intermediate thus gives 2D
distant but 3D closely related scaffolds, which can be of high interest
in exploiting chemistry space on a receptor. The scopes and limitations
of these efficient sequence reactions are described, as well as gram-scale
synthesis
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