溶胶-凝胶法合成纳米铬酸锶镧的工艺研究

以硝酸镧、硝酸铬、硝酸锶为原料，乙二醇为分散剂，柠檬酸为胶溶剂，用溶胶-凝胶法合成纳米级的铬酸锶镧粉体。利用TG，DSC，XRD分析研究了粉料的晶化过程。利用HREM分析了煅烧温度、含锶量对粉料粒径的影响。研究表明，获得纳米晶的最佳烧结温度在800℃。随着锶掺杂量的增加，粉料的粒径逐渐变小。     

Basis set and density functional dependence of vibrational Raman optical activity calculations

We present an extensive investigation of the dependence of the scattering intensity difference of right and left circularly polarized light observed in vibrational Raman optical activity (VROA) on the choice of basis set and exchange-correlation functional. These dependencies are investigated for five molecules for which accurate experimental data are available: (S)-methyloxirane, (R)-epichlorhydrin, (S)-glycidol, (M)-spiro[2,2]pentane-1,4-diene, and (M)-sigma-[4]-helicene. Calculations are presented using the SVWN exchange-correlation functional (LDA), the BLYP exchange-correlation functional, and the B3LYP hybrid functional, using six different basis sets: the cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, aug-cc-pVTZ, Sadlej's polarized basis set, and a minimal VROA basis set recently proposed by Zuber and Hug. It is demonstrated that results from pure gradient-corrected and hybrid functionals are comparable and that the aug-cc-pVDZ and aug-cc-pVTZ basis sets yield similar results. Furthermore, the combination of the small basis set by Zuber and Hug with an accurate force field represents the best compromise between computational accuracy and computational efficiency.     

Liquid chromatographic enantiomer resolution of N-fluorenylmethoxycarbonyl alpha-amino acids and their ester derivatives on polysaccharide-derived chiral stationary phases

The liquid chromatographic enantiomer separation of N-fluorenylmethoxycarbonyl (FMOC) protected alpha-amino acids and their ethyl ester derivatives was performed on polysaccharide-derived chiral stationary phases, Chiralcel OD, Chiralpak AD, and Chiralpak AS. In general, Chiralcel OD and Chiralpak AD showed good performance for resolution of N-FMOC alpha-amino acids and their ethyl esters, respectively. All investigated N-FMOC alpha-amino acid enantiomers were baseline separated on Chiralcel OD or Chiralpak AD, whereas N-FMOC alpha-amino acid ethyl ester enantiomers were baseline resolved (alpha = 1.15-3.03) on Chiralpak AD, except for two analytes. The L-enantiomers of all examined FMOC alpha-amino acid ethyl ester derivatives are preferentially retained on Chiralpak AD, while the elution orders of the other enantiomer separations are not consistent.     

Dynamics of excited m-dichlorobenzene

Dichlorobenzene is a precursor molecule of di-oxins, which are some of the most toxic chemicals and are suspected of being mutagenic with the structure of benzene rings containing different numbers of chlorine atoms. They are seriously harmful to the health of human. Therefore, it is necessary to study these aryl chemicals especially dichlorobenzene molecules in great detail. In recent years, a number of groups have investi-gated the molecules of aryl halide. The near ultraviolet absorption sp…     

A practical synthesis of 2-(N-substituted)-aminobenzimidazoles utilizing CuCl-promoted intramolecular cyclization of N-(2-aminoaryl)thioureas

A practical protocol for synthesis of 2-(N-substituted)-aminobenzimidazoles was developed. N-(2-Aminoaryl)thioureas undergo a CuCl-promoted intramolecular cyclization to give the corresponding 2-(N-substituted amino)benzimidazoles in good to excellent isolated yields.     

纳米晶复合Nd2Fe14B/α-Fe合金制备与磁性能的研究

采用熔体快淬及晶化处理工艺制备Nd11Fe71Co8V1.5Cr1B7.5纳米晶合金。经21m·s-1快淬及640℃ 4min晶化处理后,制成的粘结磁体的磁性能最佳,为:Br=0.64T,JHc=903.5kA·m-1,(BH)max=71kJ·m-3。添加Cr元素可提高内禀矫顽力,从而提高最大磁能积。     

α''-取代磺酰基-α,β-不饱和酮的不对称催化环加成反应的研究

在手性金属钛配合物催化剂存在下，研究了α′－取代磺酰基－α，β－不饱和酮的不对称催化环加成反应；讨论了α，β－不饱和酮各种取代磺酰基对反应活性和对映选择性的影响；高收率地合成了高光学纯度的环加成产物，并对环加成产物的构型进行了鉴定。     

Order from Chaos: Self‐Assembly of Nanoprism from a Mixture of Tetratopic Terpyridine‐Porphyrin Conformers

Porphyrins have been widely used in the self‐assembly of metallo‐supramolecules. In this study, we introduced 2,2':6,2"‐terpyridine (tpy) into a porphyrin core to synthesize a tetratopic building block with multiple conformers. During the self‐assembly with Zn(II), such a mixture of conformers was able to form a discrete nanoprism with all building blocks in one conformation. Detailed characterizations, including NMR, ESI‐MS and traveling‐wave ion mobility‐mass spectrometry (TWIM‐MS), all supported the formation of the desired assemblies. AFM and TEM further confirmed the dimensions of assembled nanoprisms. Moreover, the photophysical properties of the ligands and complexes were noticeably different depending upon size and metal ion center.     

Preparation and characterization O-lauroyl chitosan/poly (L-lactic acid) blend membranes by solution-casting approach

O-Lauroyl chitosan/poly(L-lactide) (OCS/PLLA) blend membranes with different compositions were prepared by solution-casting approach using chloroform as common solvent. The experimental results of FT-IR, DSC and WAXD indicated that inter-association hydrogen-bond interactions existed between OCS and PLLA in the blend membranes. And SEM observation confirmed that the blend membranes with suitable compositions were compatible.     

Carbene adduct of cyclopalladated ferrocenylimine as an efficient catalyst for the amination of aryl chlorides

A novel air- and moisture-stable carbene adduct of cyclopalladated ferrocenylimine has been synthesized and characterized. The structure of this compound was determined by X-ray crystal structure analysis. This adduct has been applied as an efficient catalyst for the amination of aryl chlorides.