Highly efficient oxidation of 2-imidazoline-5-carboxylic derivatives to imidazole-5-carboxylic derivatives by dioxygen

A highly efficient and environmental-benign oxidation by dioxygen (or air) as the sole oxidant was first applied for the conversion of 2-imidazoline-5-carboxylic derivatives to imidazole-5-carboxylic derivatives in very good and excellent yields. The substituent effect on 2-imidazoline ring was investigated. This protocol was also suitable for the synthesis of 2-imidazoles in relatively large scale.     

Influence of Intermolecular Interactions on Valence Tautomeric Behaviors in Two Polymorphic Dinuclear Cobalt Complexes

Two polymorphic structures have been well determined in a valence tautomeric (VT) dinuclear cobalt complex. These polymorphs showed distinct thermal‐ and photomagnetic behavior, and are thus ideal for studying the “pure” intermolecular factors to VT transitions. In polymorph 1A , the VT cations are arranged head‐to‐waist with their neighbors and exhibit weak π???π interactions, resulting in a gradual and incomplete thermal VT transition. In contrast, the cations in polymorph 1B are arranged head‐to‐tail and exhibit relatively strong π???π interactions, leading to an abrupt and complete thermal VT transition with adjustable hysteresis loop at around room temperature. The VT process for both polymorphs can be induced by light, but the light‐excited state of 1B? 2H₂O has a higher thermal relaxation temperature than that of 1A? 3H₂O.     

Super‐heptazethrene

The challenging synthesis of a laterally extended heptazethrene molecule, the super‐heptazethrene derivative SHZ‐CF3 , is reported. This molecule was prepared using a strategy involving a multiple selective intramolecular Friedel–Crafts alkylation followed by oxidative dehydrogenation. Compound SHZ‐CF3 exhibits an open‐shell singlet diradical ground state with a much larger diradical character compared with the heptazethrene derivatives. An intermediate dibenzo‐terrylene SHZ‐2H was also obtained during the synthesis. This study provides a new synthetic method to access large‐size quinoidal polycyclic hydrocarbons with unique physical properties.     

A novel NH4OAc and CuBr(PPh3)3-induced intermolecular Pummerer-type reaction between free (NH)-indoles and dimethylsulfoxide: facile synthesis of 3-methylthiomethyl substituted indoles

A novel NH₄OAc/CuBr(PPh₃)₃-induced intermolecular Pummerer-type reaction between free (NH)-indoles and dimethylsulfoxide is first reported, which offers the 3-methylthiomethyl substituted indoles conveniently and efficiently.     

Joint decision and Naive Bayes learning for detection of space multi-target

In the photoelectric tracking system, the detection of space multi-target is crucial for target localization and tracking. The difficulties include the interferences from CCD smear and strong noise, the few characteristics of spot-like targets and the challenge of multiple targets. In this paper, we propose a hybrid algorithm of joint decision and Naive Bayes (JD-NB) learning, and present the duty ratio feature to discriminate the target and smear blocks. Firstly, we extract the proper features and train the parameters of the Naive Bayes classifier. Secondly, target blocks are preliminarily estimated with the Naive Bayes. Lastly, the 4-adjacent blocks of the candidate target blocks are jointed to analyze the distribution pattern and the true target blocks are secondarily extracted by the method of pattern matching. Experimental results indicate that the proposed JD-NB algorithm not only possesses a high recognition rate of better than 90% for the target block, but also effectively overcomes the disturbance of the smear block. Moreover, it performs well in the detection of small and faint targets when the SNR of the block is higher than about 0.014.     

Toward numerical simulations of fluid–structure interactions for investigation of obstructive sleep apnea

Obstructive sleep apnea (OSA) is a medical condition characterized by repetitive partial or complete occlusion of the airway during sleep. The soft tissues in the airway of OSA patients are prone to collapse under the low-pressure loads incurred during breathing. This paper describes efforts toward the development of a numerical tool for simulation of air–tissue interactions in the upper airway of patients with sleep apnea. A procedure by which patient-specific airway geometries are segmented and processed from dental cone-beam CT scans into signed distance fields is presented. A sharp-interface embedded boundary method based on the signed distance field is used on Cartesian grids for resolving the airflow in the airway geometries. For simulation of structure mechanics with large expected displacements, a cut-cell finite element method with nonlinear Green strains is used. The fluid and structure solvers are strongly coupled with a partitioned iterative algorithm. Preliminary results are shown for flow simulation inside the three-dimensional rigid upper airway of patients with obstructive sleep apnea. Two validation cases for the fluid–structure coupling problem are also presented.     

The first principles investigation of ferrite magnetic response with mismatch stress

The quasi-ferrite model is proposed and an appropriate PBE exchange functional with the spin density functional theory(SDFT) is selected for the calculation of the relation between magnetic moment and residual stress in ferrite using a quantum mechanics code. The relationship between ferrite magnetism and the carbon content is determined,and then a ferrite interstitial solid solution(ISS) model in a low carbon concentration state is replaced with an α- Fe model in the case of majority magnetic calculation. The band structure of the loaded-Fe is compared with that of the unloaded α-Fe. The comparison shows that the energy of Fe atomic 3d orbital changes a little,while the energy of electron orbital of iron core below 3d almost keeps unchanged. The relationship between the magnetic moment and the stress appears intermittent due to the Bragg total reflection. The change in the magnetic moment due to lattice mismatch is much larger than that caused by mechanical loading.