Author: tianli

Shi, Yajuan published the artcileNorm index for predicting the rate constants of organic contaminants oxygenated with sulfate radical, Name: 3-Pentanol, the main research area is surface water sulfate radical organic contaminant oxygenation rate modeling; Norm index; Organic contaminants; QSPR; Second-order rate constants; Sulfate radical.

The degradation of organic contaminants in aquatic systems has raised immense attention worldwide, and the second-order rate constant (kSO.-4) of water pollutants oxidized by sulfate radical anion is an important index for assessing the degradation efficiency of organics Herein, a new norm math. formula is defined. Based on this, four new descriptors are proposed and a QSPR model is developed for predicting kSO.-4 using 30 families of emerging organic pollutants in water. The statistical results fully prove that this model has good fitting effect and stability with R2 of 0.8862, Q2LOO of 0.8466, and Q25-fold of 0.8329, resp. The validation results including cross validation, applicability domain anal., and model comparison show that this model has good robustness, predictive performance, and reliability. These decent results indicate that the new norm math. formula is effective in calculating descriptors and the norm indexes have a great application for evaluating the transformation fate of organic pollutants by sulfate radical in aquatic systems.

Environmental Science and Pollution Research published new progress about Electronegativity. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Name: 3-Pentanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Uzzan, Bernard published the artcileEfficacy of four insect repellents against mosquito bites: a double-blind randomized placebo-controlled field study in Senegal, Synthetic Route of 42822-86-6, the main research area is icaridine DEET paramenthanediol insecticide repellent topical skin mosquito bite.

Insect-borne diseases represent a worldwide threat. In addition to fight against vectors (insecticides) and disease prevention (vaccination against yellow fever, chemoprophylaxis against malaria), insect repellents applied on the skin could help reduce the heavy burden related to these diseases. In a field study performed in Senegal, we compared the efficacy of one skin application between 3 and 4 p.m. of four spray repellents [icaridine 20%, para-menthane-diol (PMD) 20% and 50% and DEET 50%] against placebo, among 100 healthy male and female volunteers experienced with mosquito capture. Double-blind randomized cross-over placebo-controlled study (Latin-square design) during five consecutive nights (7 p.m. to midnight) in two villages was conducted. To avoid residual effect, right or left leg was alternately exposed during consecutive nights and the exposed leg was washed before next night. The statistical model was random and mixed effects ANOVA. All four active repellents provided a significant and similar protection compared with placebo, lasting 8 h. However, there was a non-significant trend for a higher protection by DEET 50% than by PMD 20% (P = 0.07). Duration of protection was similar for all repellents. Their effects were similar among men and women, and against Anopheles or other species. No serious adverse drug reaction was noticed. Using a rigorous methodol. and a large number of volunteers, our well-controlled study demonstrated an important and similar protective effect of all four repellents compared with placebo. Such field studies should be required before approval of any newly developed repellent.

Fundamental & Clinical Pharmacology published new progress about Culicidae (bites). 42822-86-6 belongs to class alcohols-buliding-blocks, name is 2-(2-Hydroxypropan-2-yl)-5-methylcyclohexanol, and the molecular formula is C10H20O2, Synthetic Route of 42822-86-6.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Hubert-Pfalzgraf, Liliane G. published the artcileCerium(IV) alkoxides with functional alcohols: synthesis and molecular structure of Ce2(O-iso-Pr)6(μ-OC2H4NMeC2H4NMe2)2, Computed Properties of 2212-32-0, the main research area is crystal structure cerium aminoethylaminoethanolato propoxo polynuclear; cerium aminoethylaminoethanolato propoxo polynuclear; ethanolato aminoethylamino cerium propoxo complex.

Reaction between [Ce(OCHMe2)4]m and the functional aminoalc. HOCH2CH2NMeCH2CH2NMe2 (HL) in different stoichiometries gave high yields of Ce2(OCHMe2)6L2 (1) and Ce3O4(OCHMe2)2L2 (2). 1 Which was characterized by x-ray diffraction is a centrosym. dimer in which all isopropoxo groups are terminal (Ce-O 2.130 Å average, < Ce-O-C 161.3°), while the functional alc. acts as a bridging chelating tridentate ligand, leading to heptacoordination of the metal. Polyhedron published new progress about Crystal structure. 2212-32-0 belongs to class alcohols-buliding-blocks, name is N2-(2-Hydroxyethyl)-N1,N1,N2-trimethyl-1,2-ethylenediamine, and the molecular formula is C7H18N2O, Computed Properties of 2212-32-0.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Ye, Xiang-Yu published the artcileDesign of oxa-spirocyclic PHOX ligands for the asymmetric synthesis of lorcaserin via iridium-catalyzed asymmetric hydrogenation, Synthetic Route of 22483-09-6, the main research area is oxa spirocyclic phosphine oxazoline PHOX ligand iridium cyclooctadiene preparation; asym hydrogenation catalyst oxa spirocyclic phosphine oxazoline cyclooctadieneiridium preparation; lorcaserin preparation; crystal mol structure bromomethyltetrahydrobenzoazepinone.

Phosphine-oxazoline (PHOX) ligands are a very important class of privileged ligands in asym. catalysis. A series of highly rigid oxa-spiro phosphine-oxazoline (O-SIPHOX) ligands based on O-SPINOL was synthesized efficiently, and their iridium complexes were synthesized by coordination of the O-SIPHOX ligands to [Ir(cod)Cl]2 in the presence of sodium tetrakis-3,5-bis(trifluoromethyl)phenylborate (NaBArF). The cationic iridium complexes showed high reactivity and excellent enantioselectivity in the asym. hydrogenation of 1-methylene-tetrahydro-benzo[d]azepin-2-ones (up to 99% yield and up to 99% ee). A key intermediate of the anti-obesity drug lorcaserin could be efficiently synthesized using this protocol.

Chemical Communications (Cambridge, United Kingdom) published new progress about Crystal structure. 22483-09-6 belongs to class alcohols-buliding-blocks, name is 2,2-Dimethoxyethanamine, and the molecular formula is C4H11NO2, Synthetic Route of 22483-09-6.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Brager, Dominique M. published the artcilePb-Oxo Interactions in Uranyl Hybrid Materials: A Combined Experimental and Computational Analysis of Bonding and Spectroscopic Properties, Recommanded Product: 2,2′-Oxydiacetic acid, the main research area is solvothermal preparation lead uranyl terpyridine phenanthroline dicarboxylate tricarboxylate complex; crystal structure lead uranyl terpyridine phenanthroline dicarboxylate tricarboxylate complex; mol structure lead uranyl terpyridine phenanthroline dicarboxylate tricarboxylate complex; luminescence lead oxo uranyl terpyridine phenanthroline dicarboxylate tricarboxylate complex.

Reported are the syntheses and characterization of six new heterometallic UO22+/Pb2+ compounds The compounds are [UO2Pb(C4H4O5)2(H2O)].H2O (1), [UO2Pb(C15H11N3)(C9H6O6)(NO3)] (2), [UO2Pb(C15H11N3)(C9H6O6)(NO3)] (3), [UO2Pb2(C7H5NO4)2(NO3)2(H2O)2] (4), [UO2Pb(C8H6N4)(C10H2O8)].2H2O (5), and [UO2Pb(C15H11N3)(C10H10O4)4] (6). These materials feature rare instances of M-oxo interactions, which influence the bonding properties of the uranyl cation. The spectroscopic effects of these interactions were measured using luminescence and Raman spectroscopy. Computational d. functional theory-based natural bonding orbital and quantum theory of atoms in mols. methods indicate interactions arise predominantly through charge transfer between cationic units via the electron-donating uranyl O spx lone pair orbitals and electron-accepting Pb2+ p orbitals. The interaction strength varies as a function of Pb-oxo interaction distance and angle with energy values ranging from 0.47 kcal/mol in the longer contacts to 21.94 kcal/mol in the shorter contacts. Uranyl units with stronger interactions at the oxo display an asym. bond weakening and a loss of covalent character in the U=O bonds interacting closely with the Pb2+ ion. Luminescence quenching is observed in cases in which strong Pb-oxo interactions are present and is accompanied by red shifting of the uranyl sym. Raman stretch. Changes to inner sphere uranyl bonding manifest as a weakening of the U=O bond as a result of interaction with the Pb2+ ion. Comprehensive evaluation of the effects of metal ions on uranyl spectra supports modeling efforts probing uranyl bonding and may inform applications such as forensic signatures.

Inorganic Chemistry published new progress about Crystal structure. 110-99-6 belongs to class alcohols-buliding-blocks, name is 2,2′-Oxydiacetic acid, and the molecular formula is C4H6O5, Recommanded Product: 2,2′-Oxydiacetic acid.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Chen, Bing-Ben published the artcileLuminescent tetra-nuclear lanthanide-titanium-organic compound obtained by the mixed-ligand, Formula: C4H6O5, the main research area is nuclear lanthanide titanium organic compound mixed ligand luminescence.

A new heterometallic lanthanide-titanium-organic compound: [Eu2Ti2(dip)6(dig)2(H3O)2]·solvent (1, dip = diphenylglycolic acid, dig = diglycolic acid) has been synthesized under solvothermal conditions. Compound 1 contains a tetra-nuclear {Eu2Ti2} unit with the mixed ligands of dip and dig. Compound 1 displays intense red luminescence. Furthermore, the IR, PXRD, UV-vis and TGA spectra were also studied.

Chinese Journal of Structural Chemistry published new progress about Crystal structure. 110-99-6 belongs to class alcohols-buliding-blocks, name is 2,2′-Oxydiacetic acid, and the molecular formula is C4H6O5, Formula: C4H6O5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Zhang, Yingjie published the artcileLanthanoid Heteroleptic Complexes with Cucurbit[5]uril and Dicarboxylate Ligands: From Discrete Structures to One-Dimensional and Two-Dimensional Polymers, Computed Properties of 110-99-6, the main research area is cucurbituril dicarboxylate lanthanoid discrete polymer preparation crystal mol structure; electronic structure cucurbituril diglycolate glutarate lanthanoid complex.

Lanthanoid heteroleptic complexes with cucurbit[5]uril {Q[5]} and two dicarboxylate ligands, e.g., diglycolic acid (H2DGC) and glutaric acid (H2GT), have been investigated with six new compounds featuring a tetrametallic and dimetallic discrete structures, a one-dimensional (1D) polymer, and three two-dimensional (2D) polymers with a unique honeycomb-type topol. being synthesized and structurally characterized. [La4(Q[5])3(DGC)2(NO3)2(H2O)12][La(DGC)(H2O)6]·7NO3·nH2O (1) has a tetrametallic structure constructed with three bis-bidentate Q[5] ligands linking two [La(DGC)(H2O)2]+ species in the middle and two [La(H2O)4(NO3)]2+ species at both ends. [Ce2(Q[5])(DGC)(NO3)(H2O)10]·3NO3·4H2O (2) has a dimetallic structure built up with a bis-bidentate Q[5] ligand linking [Ce(DGC)(H2O)3(NO3)] and [Ce(H2O)7]3+ on each side of the Q[5] portals. [Ce3(Q[5])3(DGC)2(H2O)9][Ce(DGC)(H2O)6]2·7NO3·nH2O (3) has a 1D polymeric structure built up with bis-bidentate Q[5] ligands in-turn linking one [Ce(H2O)6]3+ and two [Ce(DGC)(H2O)6]1+ cationic species. [Ln2(Q[5])2(GT)(H2O)6]·4NO3·nH2O [Ln = La (4), Ce (5) and Nd (6)] have similar 2D polymeric structures built up with two types of 9-fold coordinated Ln polyhedra linked by Q[5] via bis-bidentate carbonyl groups on both sides forming 1D chains which are further connected by bridging GT2- ligands to form 2D polymers with a unique honeycomb-type topol. Their vibrational modes and electronic structures have also been investigated.

Inorganic Chemistry published new progress about Crystal structure. 110-99-6 belongs to class alcohols-buliding-blocks, name is 2,2′-Oxydiacetic acid, and the molecular formula is C4H6O5, Computed Properties of 110-99-6.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Liu, Y. published the artcileSYNTHESIS AND CHARACTERIZATION OF A NEW COMPOUND 4-(2-CHLOROBENZYL)IMIDAZO[1,2-a] QUINAZOLIN-5(4H)-ONE: DFT STUDY, CRYSTAL STRUCTURE, MEP, AND HOMO-LUMO VALUES, Category: alcohols-buliding-blocks, the main research area is chlorobenzyl imidazolequinazolinone preparation crystal structure DFT.

The new 4-(2-chlorobenzyl)imidazole[1,2-a]quinazolin-5(4H)-one compound was designed, synthesized and used 1H and 13C NMR, FTIR spectroscopy and MS to determine its structure. In addition, the structure of the single crystal was confirmed using X-ray diffraction. The optimal structure of the compound was calculated by DFT using the B3LYP functional group (based on 6-311G(2d,p)) and compared with the structure determined by X-ray diffraction. The results show that the crystal structure determined by X-ray diffraction was consistent with the mol. structure optimized using DFT.

Journal of Structural Chemistry published new progress about Crystal structure. 22483-09-6 belongs to class alcohols-buliding-blocks, name is 2,2-Dimethoxyethanamine, and the molecular formula is C4H11NO2, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Li, Chenfei published the artcileLuminescent Dinuclear Copper(I) Complexes Bearing an Imidazolylpyrimidine Bridging Ligand, Quality Control of 22483-09-6, the main research area is dinuclear copper imidazolylpyrimidine bridging complex preparation crystal mol structure; phosphorescence luminescence photophysics dinuclear copper imidazolylpyrimidine complex.

The synthesis and photophys. study of two dinuclear copper(I) complexes bearing a 2-(1H-imidazol-2-yl)pyrimidine bridging ligand are described. The tetrahedral coordination sphere of each copper center is completed through the use of a bulky bis(phosphine) ligand, either DPEphos or Xantphos. Temperature-dependent photophys. studies demonstrated emission through a combination of phosphorescence and thermally activated delayed fluorescence for both complexes, and an intense emission (ΦPL = 46%) was observed for a crystalline sample of one of the complexes reported. The photophysics of these two complexes is very sensitive to the environment. Two pseudopolymorphs of one of the dinuclear complexes were isolated, with distinct photophysics. The emission color of the crystals can be changed by grinding, and the differences in their photophysics before and after grinding are discussed.

Inorganic Chemistry published new progress about Crystal structure. 22483-09-6 belongs to class alcohols-buliding-blocks, name is 2,2-Dimethoxyethanamine, and the molecular formula is C4H11NO2, Quality Control of 22483-09-6.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Huang, Xiaoping published the artcileSynthesis, characterization and SOD activity of bisbenzimidazole-based copper(II) complexes, Name: 2,2′-Oxydiacetic acid, the main research area is copper benzimidazole complex preparation crystal structure DFT; cyclic voltammetry SOD mimic activity copper benzimidazole complex.

Three bisbenzimidazole-copper(II) coordination complexes, [Cu(MIDB)(NO3)(CH3OH)](NO3) (1), [Cu(MIDB)(H2O)2](NO3)2 (2), and [Cu(ODB)2](ClO4)2 (3) (MIDB =N-Me bis(benzimidazol-2-ylmethyl) amine; ODB = bis(2-benzimidazolylmethyl) ether), were synthesized and characterized. The component ions in their crystals are linked by N-H…O, O-H… O, C-H…π and π…π interactions into three-dimensional networks which are quant. manifested by the Hirshfeld surface anal. Their frontier MO compositions and natural charge population were conducted theor. at the DFT/(UB3LYP)/6-31G+(d, p) level for the copper coordination units, indicating that the HOMO and LUMO orbitals are mainly contributed by the benzimidazole groups and the coordination bonds are stabilized by the delocalized stabilization energy between the lone-pair bonding orbitals from N and/or O atoms and the lone-pair anti bond orbitals of the copper center. The cyclic voltammetry showed irreversible one-electron redox reactions for the three complexes in DMF solutions SOD activity of 1 (IC50=1.34μM) was slightly better than that of 3 (IC50=1.36μM) by using the NBT method.

Journal of Molecular Structure published new progress about Crystal structure. 110-99-6 belongs to class alcohols-buliding-blocks, name is 2,2′-Oxydiacetic acid, and the molecular formula is C4H6O5, Name: 2,2′-Oxydiacetic acid.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts