Advanced Materials Research Vols. 554-556

Abstract: The heat of formation (HOF) for a caged owurtzitane analogue compound of 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane (TEX) was obtained by density functional theory B3LYP method with 6-31+G** basis set. The isodesmic reaction, instead of atomization reaction, makes good use of the available experimental data of HOFs and thus ensures the credibility of the result. The value of HOF of TEX is –448.37 kJ/mol. The predicted detonation velocity is about 8.2 km/s and detonation pressure is 31.44 GPa. The dissociation energy for the N-NO2 bond of TEX is 165.43 kJ/mol. There is large strain in TEX with strain energy of 62.47 kJ/mol. The nitro group interaction in TEX is small.

Abstract: The composite photo-catalyst (PW12-TiO₂) was prepared by a sol-gel and hydrothermal technique. According to the experimental data of the four factors and four levels orthogonal experiment, the BPNN model was built to predict the rate of photo-catalytic degradation and the predictable process was achieved through the software of MATLAB 7.1, The results showed that the BPNN can be used to predicting the rate of photo-catalytic degradation.

Abstract: Based on the element contents of N, O, H and C of objects detected by γ-ray resonance, support vector classification (SVC) method was used to construct the model for distinguishing high energy materials (HEMs) from ordinary ones. It was found that the accuracy of prediction was 95.9% based on the leave-one-out cross validation (LOOCV) test. The results indicated that the performance of SVC model is good enough to detect HEMs in the presence of ordinary materials for the purpose of security checking.

Abstract: Using DFT/6-31+G (d, p) method, the structure of phenol are gained in the global optimization and properties were theoretically studied. The atomic electric charges, activation of reaction and thermodynamics parameters are obtained. The calculation shows that benzene ring in phenol tends to have electrophonic attacking substitution reaction O3 directly and form catechol and hydroquinol. The calculation of thermodynamics properties indicate that two pathways are exothermic reactions, and the Gibbs free energies (ΔG) are always less than zero, two reactions are easily occurred spontaneously. Dynamics calculations show that there is only one transition state in each reaction; through vibrational analysis we confirm the transition state. After corrected single point energy, we find that the reaction activation energies of the two reactions are small (Ea1=4.48kcal/mol and Ea2=2.87kal/mol), indicating that ortho-position and para-position products exist simultaneously, which is in accordance with the thermodynamics calculation result.

Abstract: We demonstrate theoretically that the long-lived and efficient field-free molecular orientation can be realized by utilizing two few-cycle terahertz pulses (FCTPs) appropriately delayed in time at a finite temperature. The calculations are performed by solving the time-dependent Schrödinger equation including the vibrational and rotational degrees of freedom, with LiH as example. By adjusting these parameters of TFCP, a high efficient and long-lived molecular orientation can be obtained.

Abstract: Abstract. In order to obtain a gallic acid platinum complex, the title compound was synthesed from potassium tetrachloroplatinate by the reaction potassium iodide, (1R,2R)-1,2-cyclohexanediamine, silver nitrate and gallic acid respectively. The complex structure and component were characterized by elemental analysis, ESI-MS, 1H-NMR and IR and the anticancer activity was measured by MTT method. The result showed that its structure was consistent with the title compound and had inhibiting effect on the growth of tumor cell lines in vitro.

Abstract: Abstract Objective To investigate the expression of erythropoietin (EPO) after acupuncture preconditioning plus focal cerebral ischemia treatment. Methods Rat focal cerebral ischemia model and acupuncture preconditioning model were established. Animals were randomly assigned into different groups: control (focal cerebral ischemia) and acupuncture preconditioning plus focal cerebral ischemia, with 8 rats for each group. The expression of EPO after different treatments was determined by histological examination, immunohistochemistry and in situ hybridization. Results The mRNA and protein expressions of EPO could be detected in survival and necrotic neurons, glia as well as vascular endothelial cells. Focal cerebral ischemia promoted the expression of EPO. Significant enhanced EPO level was found in the ischemic peripheral zone after acupuncture preconditioning (P < 0.05). Conclusion Our results demonstrated that acupuncture preconditioning enhanced the expression of EPO in neurons, glia and vascular endothelial cells the ischemic peripheral zone, suggesting the involvement of EPO in acupuncture preconditioning-induced neuroprotection following focal cerebral ischemia. EPO may exert neuroprotective effects through promoting neurotrophic support and angiogenesis.

Abstract: Bacterial samples were prepared taking cloth strip as carriers infected by bacillus subtilis var. niger spores. Bacterial carriers were disinfected by spraying chlorine-containing disinfectant coupled with heat effect. Orthogonal experiments were carried out taking available chlorine concentration, spraying quantity of disinfectant, temperature and sterilizing time as influencing factors. The results showed that spraying quantity 0.12 g/cm² of disinfectant containing 5000 mg/L available chlorine, bacillus subtilis var. niger spores on the carrier with 1×10⁶ cfu per sample could be killed completely (100%) in 60°C thermostat for 15 min. At the same time, contrastive experiments indicated that there were still 1100 cfu of residual bacteria on the carrier which had been sprayed disinfectant containing 5000 mg/L available chlorine and put into 25°C (room temperature) thermostat for 30 min. While no killing efficiency was observed when putting bacterial carrier into 60°C thermostat for 30 min, if taking standard hard water instead of disinfectant.

Abstract: The toxic effects of di-2-ethylhexyl phthalate（DEHP）and di-n-butyl phthalate（DBP）on the kidney of mouse was studied. Forty mice were randomly divided into 4 groups , 10 mice in each group. There were three experimental groups:DBP+DEHP（2.5g/kgDEHP+0.5g/kgDBP）,DEHP(2.5g/kg）,DBP（0.5g/kg）and a control group which was given coin oil. The experiment was conducted through gavage every other day for 35 days. The organ coefficients were counted and pathological changes in kidney were observed. The weights of mice of each group increased with the time,but there were no difference between each group in statistic. The organ coefficients of kidney of DEHP and DBP&DEHP group were significantly higher than that of DBP group and control group. Infected groups appeared injury to some extend by observing the pathological section. It reveals DBP and DEHP have toxicity on kidney.

Abstract: Treatment of talatisamine (1) with 6.5% HBr-HOAc at 80°C for 17h gave the desired 8,14,16,18-tetraacetyltalatisamine (2) (81%). Selective hydrolysis of 2 in dioxane-H2O (1:1) under fluxing condition afforded compound 5 (97%). One-pot treatment of 5 with SOCl2-C6H6 at room temperature overnight followed by evaporation to dryness afforded a residue, which reacted with NaBH4 overnight in THF at 50°C to produce the rearrangement alkaloid 8 (10%) besides the expected 7,17-seco products 6 (45%) and 7 (31%).