Quick estimation of the Dpb for predicting the strength of chemical bond in situ

An approximate method has been established to calculate the depth of the potential acting on an electron in a molecule at the saddle point along a chemical bond, denoted by Dpb. It is a new indicator which can be used for predicting the strength of a chemical bond. In this work, as a practical application for demonstrating thismethod, we calculated the Dpb of deoxyribonucleosides and ribonucleosides along all C-H and N-H chemical bonds using the method. The results are in fair agreement with those results of previously reported experimental and theoretical observations.     

Preparation and characterization of an imprinted monolith by atom transfer radical polymerization assisted by crowding agents

A method based on reverse atom transfer radical polymerization (R-ATRP) and molecular crowding has been used for design and synthesis of monolithic molecularly imprinted polymers (MIPs) capable of recognizing ibuprofen (IBU). 4-Vinylpyridine (4-VP) was used as the functional monomer, and ethylene glycol dimethacrylate (EDMA) was the crosslinking monomer. Azobisisobutyronitrile (AIBN)–CuCl₂–N,N,N′,N″,N″-pentamethyldiethylenetriamine (PMDETA) was used as the initiating system. Compared with conventional radical polymerization-based IBU-MIPs, the imprinting effects of the obtained IBU-MIPs was enhanced, suggesting the merit of combination of reverse ATRP and molecular crowding. In addition, it was found that the polymerization time of the molecularly imprinted monolithic column, the amount of template, the degree of crosslinking, and the composition of mobile phase greatly affected retention of the template and the performance of molecular recognition .

Coagulation behaviors and in-situ flocs characteristics of composite coagulants in cyanide-containing wastewater: Role of cationic polyelectrolyte

In this paper,composite coagulants(PFS,PFSC05,PFSC1 and PFSC5),prepared by mixing polyferric sulfate(PFS)and cationic polyelectrolyte(CP)coagulants with different weight percent(Wp)of CP(Wp=0%,0.5%,1%and 5%,respectively),were adopted to treat cyanide-containing wastewater.PFSC5 exhibited superior coagulation performances at optimal conditions:the removal of total cyanide(TCN)and chemical oxygen demand(COD)was 95%–97%and 50%–55%,respectively.The effects of CP on the properties and structure of flocs were investigated by laser diffraction instrument and small-angle laser light scattering(SALLS),respectively.The results show that the flocs of PFSC5 have higher growth rate,higher strength factor and lower recovery factor than other flocs.They are also much denser and more uniform owing to the higher fractal dimension(Df)and less microflocs(10–100 m).Furthermore,the dense structure of the PFSC5 flocs can be restored after shear and is more resistant to hydraulic conditions.Particularly,detailed morphology evolution of the flocs was in-situ detected by on-line particle imaging.Due to strong ionic strength in wastewater,the CP in PFSC5 plays a significant role of adsorption,while the main mechanism of CP is electrostatic patch aggregation during the PFSC05 systems.     

Alginate‐Based Microcapsules with a Molecule Recognition Linker and Photosensitizer for the Combined Cancer Treatment

A reactive template method was used to fabricate alginate‐based hydrogel microcapsules. The uniform and well‐dispersed hydrogel capsules have a high drug loading capacity. After they are coated by a folate‐linked lipid mixture on the surface, the capsules possess higher cell uptake efficiency by the molecule recognition between folate and the folate‐receptor overexpressed by the cancer cells. Moreover, in this bioconjugate, the lipid could remarkably reduce the release rate of hydrophilic doxorubicin from the hydrogel microcapsules and encapsulate the hydrophobic photosensitizer hypocrellin B. The biointerfaced capsules could be used as drug carriers for combined treatment against cancer cell proliferation in vitro; this was much more effective than chemotherapy or photodynamic therapy alone.     

Adsorption of Polycyclic Aromatic Hydrocarbons on Graphene Oxides and Reduced Graphene Oxides

Graphene has attracted increasing attention in multidisciplinary studies because of its unique physical and chemical properties. Herein, the adsorption of polycyclic aromatic hydrocarbons (PAHs), such as naphthalene (NAP), anthracene (ANT), and pyrene (PYR), on reduced graphene oxides (rGOs) and graphene oxides (GOs) as a function of pH, humic acid (HA), and temperature were elucidated by means of a batch technique. For comparison, nonpolar and nonporous graphite were also employed in this study. The increasing of pH from 2 to 11 did not influence the adsorption of PAHs on rGOs, whereas the suppressed adsorption of NAP on rGOs was observed both in the presence of HA and under high‐temperature conditions. Adsorption isotherms of PAHs on rGOs were in accordance with the Polanyi–Dubinin–Ashtahhov (PDA) model, providing evidence that pore filling and flat surface adsorption were involved. The saturated adsorbed capacities (in mmol g^?1) of rGOs for PAHs calculated from the PDA model significantly decreased in the order of NAP>PYR>ANT, which was comparable to the results of theoretical calculations. The pore‐filling mechanism dominates the adsorption of NAP on rGOs, but the adsorption mechanisms of ANT and PYR on rGOs are flat surface adsorption.     

K2CO3-Promoted Domino Reactions for Synthesis of Isocoumarins Under Microwave Irradiation

A small library of isocoumarin derivatives has been synthesized via K₂CO₃-catalyzed domino reactions of 2-carboxybenzaldehyde and ω-bromoacetophenones under microwave irradiation (MW). This strategy offers a simple, environmentally acceptable route to synthesize isocoumarin derivatives in moderate to excellent yields. All new compounds were characterized by ¹H NMR, ¹³C NMR, infrared, and high-resolution mass spectroscopic techniques.     

Total Synthesis of α-Elvucitabine

Total synthesis of α-elvucitabine was achieved in 26% overall yield by a concise nine-step procedure starting from L-lyxose, with trimethylsilyl trifluoromethaneoulfonate (TMSOTf)–mediated stereocontrolled α-N-glycosidation and olefination through Barton–McCombie deoxygenation being the key steps, and the stereochemistry of the product was determined by nuclear Overhauser effect spectroscopy.     

Synthesis of 3-Trifluoromethyl-Substituted Benzo[f]chromene Derivatives in a One-Pot Reaction

In the presence of 1,8-diazabicycolo[5.4.0]undec-7-ene (DBU) and concentrated H₂SO₄, 2-naphthol reacted smoothly with α,β-unsaturated trifluoromethyl ketones in CH₂Cl₂ at room temperature, affording the 3-trifluoromethyl-substituted benzo[f]chromene derivatives in good to excellent yields in a one-pot reaction.

[Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications® for the following free supplemental resource: Full experimental and spectral details].     

Organocatalyzed asymmetric Michael reaction of β-aryl-α-ketophosphonates and nitroalkenes

The first enantioselective Michael reaction of β-aryl-α-ketophosphonates and nitroalkenes has been realized by using a new bifunctional Takemoto-type thiourea catalyst. The primary Michael adducts obtained were converted in situ to the corresponding amides through the aminolysis. High yields, excellent diastereoselectivities (>95:5 dr), and good enantioselectivities (up to 81% ee) have been achieved for the corresponding α,β-disubstituted γ-nitroamides. This reaction again demonstrated that α-ketophosphonates are interesting pronucleophiles that can be used as amide surrogates in organocatalyzed reactions.