RESUMEN
Quantum chemical theoretical computation was performed on gaseous molecular reaction systems to simulate parallel synthesis of energetic primary explosive precursor 4,6-dinitrobenzofuroxan (4,6-DNBF) and its isomeric derivatives. Related polarized continuum model (PCM) and Materials Studio (MS/forcite) energies were collected via kinetic rate and thermodynamic equilibrium analyses, enabling comparison of and suggestions as to suitable reaction conditions (reaction temperature, reagent concentration, mixed acid ratio) together with feasible pathways to obtain a high production yield of the research target. In summary, at a low reaction temperature of 278 K, 1.0 M 4-nitrobenzofuroxan (or 5,6-nitrobenzofuroxan) could be nitrated using concentrated nitric acid/sulfuric acid at a 1 to 2 volume ratio to efficiently and rapidly produce 4,6-dinitro-benzofuroxan (or 5,6-dinitrobenzofuroxan), in agreement with the experimental results reported in the literature. Graphical abstract.
RESUMEN
We theoretically study wave properties for one-dimensional defective asymmetric photonic crystals, air/(AB)MG(BA)N/air, air/(AQ)MG(QA)N/air, and air/(BQ)MG(QB)N/air, where A is a lossy epsilon-negative material, B is a lossy mu-negative material, G and Q are dielectrics with different refractive indexes, and M and N are stack numbers with M≠N. Special attention has been paid to their absorption spectra. It is found that at certain frequencies the absorption can exhibit unidirectional properties. Our calculated results show two kinds of unidirectional absorption peaks. One is a single absorption peak whose frequency depends on the thickness of defect layer G. For the other peaks, its frequency does not change when the defect layer's thickness changes. In addition, in the second kind of peaks, the peak numbers for forward and backward propagation are different, that is, there are (M-1) absorption peaks for forward propagation, while there are (N-1) absorption peaks for backward propagation. When the two kinds of unidirectional absorption peaks are merged, some new peaks appear, and both forward and backward propagation will have (M+N-1) absorption peaks.
RESUMEN
The frontostriatal circuit has been postulated to account for the core symptoms such as inattention in attention deficit/hyperactivity disorder (ADHD). This study investigated the white matter integrity of frontostriatal fiber tracts using diffusion spectrum imaging (DSI) tractography and its correlations with measures of multi-dimensional aspects of inattention based on psychiatric interview and attention tasks in 25 children with ADHD and 25 matched typically developing (TD) children. All the subjects were assessed with comprehensive psychiatric interviews and the Conner's Continuous Performance Test (CCPT). DSI data were acquired on a 3-Tesla MRI system. The frontostriatal fiber pathways were reconstructed by deterministic tractography, and generalized fractional anisotropy values were measured along individual targeted tracts to investigate alterations in microstructure integrity. Children with ADHD performed worse than TD children in the dimensions of focused attention, sustained attention, impulsivity, and vigilance of the CCPT, and showed impaired integrity in four bilateral frontostriatal tracts, namely the dorsolateral-caudate, medial prefrontal-caudate, orbitofrontal-caudate, and ventrolateral-caudate tracts, and in global white matter as well. The integrity of the left orbitofronto-caudate tract was associated with the symptom of inattention in children with ADHD, compatible with the attention deficit and motivational dysfunction theories in ADHD. The integrity of the frontostriatal tracts was associated with the attention performance only in TD children, suggestive of possible recruitment of tracts other than the frontostriatal tracts implicated in attention deficits in children with ADHD. In conclusion, our results demonstrate the functional involvement of the frontostriatal circuit with respect to clinical symptoms and attention performance.
