环四甲撑四硝胺(HMX)结构和性质的DFT研究

用密度泛函理论(DFT)B3LYP方法,取6-31G基组,求得环四甲撑四硝胺分子的几何构型、电子结构、 IR谱和298～1200 K的热力学性质.全优化几何构型和电子结构均具有Ci对称性.在相邻原子之间以N-NO2键的Mulliken集居数最小,表明其间电子分布较少,预示其为热解和起爆的引发键.IR谱与实验结果良好相符.     

环五甲撑五硝胺(CRX)结构和性质的DFT预示

用密度泛函理论(DFT)B3LYP方法,在6-31G*基组水平下,全优化计算了环五甲撑五硝胺(CRX)的分子几何和优化构型下的电子结构.环C-N键长为0.144～0.148 nm, N-NO2键长为0.139～0.142 nm; CRX的最高占有MO(HOMO)能级和最低未占MO(LUMO)能级之间的差值ΔEg(5.2054 eV)较大,预示CRX较稳定.基于简谐振动分析求得IR谱频率和强度.运用统计热力学方法,求得在200～1200 K的热力学性质C0p,m、 S0m和H0m.还运用Kamlet公式预示了它的爆速和爆压分别为9169 m/s和37.88 GPa.     

DSC and NMR Study on the Inclusion Complex of Lappaconitine with b-Cyclodextrin

Lappaconitine (Figure 1) is a diterpenoid alkaloid, naturally occurring in roots and rhizomes of Aconitum and delphinium1. Lap reveals bradycardic and hypotensive activity2. But its application is restrained owing to its poor water solubility, toxicity and side effects on humans. In a number of pharmaceutical studies, b-CD has been reported to interact with many drug molecules to form inclusion complexes for improving the water solubility of drugs, and reducing their toxicity3. We have p…     

N,N-二(2-苯并咪唑亚甲基)甲胺高氯酸盐的晶体和电子结构

合成了三齿配体N,N-二(2-苯并咪唑亚甲基)甲胺(MN3)的高氯酸盐.对该化合物进行了元素分析、紫外和红外表征;采用X射线衍射方法测定了该化合物的晶体结构,依据晶体结构数据使用G98程序对配体(MN3)进行了量子化学计算.     

亚甲蓝作为光谱探针研究对-二甲氨甲基-杯[8]芳烃与DNA间的作用

亚甲蓝作为光谱探针研究对-二甲氨甲基-杯[8]芳烃与DNA间的作用;对二甲基杯[8]芳烃;小牛胸腺DNA;紫外光谱法;荧光探针     

镧掺杂粘土源含铜氧化物催化剂的制备、表征及催化性能

采用共沉淀和水热法合成了不同阴离子粘土前驱型复合氧化物催化材料,样品经XRD,FTIR,TPR,TG-DSC,SEM进行表征.同时考察了铜含量在掺杂和不掺杂稀土时对甲烷催化燃烧的影响,结果发现随含铜量增加催化活性增加;未掺杂La的催化剂在高温下出现失活现象,而掺杂型催化剂稳定性良好.同时,制备方法对催化剂的性能有显著影响,在不同制备前驱物pH的条件下,使用共沉淀和水热法合成的阴离子粘土材料,合成时的pH均对催化剂的活性影响较大;同时焙烧温度对催化活性有不同程度的影响.     

Janus 粒子在环境检测领域中的应用

Janus 粒子,也称为阴阳结构粒子或两面性非对称粒子,是指表面上具有两种或两种以上不同化学组成或性质的不对称粒子。目前,Janus 粒子因其独特的结构和功能已经逐渐成为生物医药、催化、材料以及防污等领域中的新型功能材料。在环境检测领域,Janus材料亦因其特殊的光学、磁学及电学性能,为提高检测灵敏度、选择性和稳定性等提供了新的研究方向。基于此,本文主要讨论了Janus材料在环境检测方面的特点、优势和相关应用。最后,本文基于本课题组的研究经验以及工作中所面临的问题,对本领域的发展和未来的研究方向提出了展望,以期对本领域的未来发展提供指导。     

Pyridinic nitrogen enriched porous carbon derived from bimetal organic frameworks for high capacity zinc ion hybrid capacitors with remarkable rate capability

Aqueous zinc ion hybrid capacitors(ZIHCs)hold great potential for large-scale energy storage applications owing to their high safety and low cost,but suffer from low capacity and energy density.Herein,pyridinic nitrogen enriched porous carbon(nPC)was successfully synthesized via the growth,subsequent annealing and acid etching of bimetal organic frameworks for high capacity and safe ZIHCs with exceptional rate capability.Benefiting from the mesopores for easy ion diffusion,high electrical conductivity enabled by in-situ grown carbon nanotubes matrix and residual metal Co nanoparticles for fast electron transfer,sufficient micropores and high N content(8.9 at%)with dominated pyridinic N(54%)for enhanced zinc ion storage,the resulting nPC cathodes for ZIHCs achieved high capacities of 302 and137 m Ah g^-1 at 1 and 18 A g^-1,outperforming most reported carbon based cathodes.Theoretical results further disclosed that pyridinic N possessed larger binding energy of-4.99 eV to chemically coordinate with Zn2+than other N species.Moreover,quasi-solid-state ZIHCs with gelatin based gel electrolytes exhibited high energy density of 157.6 Wh kg^-1 at 0.69 kW kg^-1,high safety and mechanical flexibility to withstand mechanical deformation and drilling.This strategy of developing pyridinic nitrogen enriched porous carbon will pave a new avenue to construct safe ZIHCs with high energy densities.     

Capillary Electrophoresis-Indirect Laser-Induced Fluorescence Detection of Neomycin in Fish

Chromatographia - A capillary electrophoresis-indirect laser-induced fluorescence detection method was established for neomycin detection in fish. With rhodamine 6G as the background fluorescent...     

Clickable amino acid tuned self-assembly of a nucleus-selective multi-component nanoplatform for synergistic cancer therapy

Nucleus-targeted therapy holds great promise in cancer treatment; however, a lack of effective nucleus-specific delivery significantly limits its application potential. Here, we report a nucleus-targeted synergistic chemo-photodynamic therapy based on the self-assembly of chlorin e6 (Ce6) and doxorubicin (DOX) tuned by clickable dibenzocyclooctyne (DIBO) functionalized lysine (D-K) and subsequent reaction with crosslinkers. The assembled nanodrugs with high loading efficiency and long-term stability show enhanced cellular uptake and accumulation in the nucleus, resulting in greatly improved in vitro and in vivo chemo-photodynamic efficacy. Notably, D-K can promote the rapid self-assembly of Ce6 and DOX in aqueous solution, avoiding the introduction of organic solvents or tedious preparations. In addition, the introduction of the DIBO group can effectively expand the types of self-assembly material and enhance the self-assembly behaviour through a copper-free click reaction. Therefore, we present an effective nucleus-targeted combination drug delivery strategy, which has great potential in the treatment of many diseases.

A highly efficient nucleus-targeted multi-drug delivery nanoplatform based on clickable amino acid tuned self-assembly of chlorin e6 and doxorubicin has been prepared for enhanced photodynamic therapy and chemotherapy.