Instrumental NAA of carbonate rocks and its application for the analysis of secondary sedimentary environments in shallow sea

Aiming at distinguishing between the sedimentary environments in shallow sea using elemental geochemical markers, the determinations of trace elements in carbonate rocks by thermal neutron, epithermal neutron and short-irradiation activation analysis have been studied, and more than 30 major and trace elements determined. Al, Cl, Sc, Ti, V, Cr, Fe, Co, As, Br, Rb, Sb, Cs, Lu, Hf, Ta, Th and U were found to be the effective distinguishing markers for the secondary environments in shallow sea.     

Synthesis of new tetrazene（N-N=N-N）-linked bi（1,2,4-triazole）

The reaction of 4-amino-1,2,4-triazole with sodium dichloroisocyanurate (SDCI) afforded new tetrazene(N-N=N-N)-linked bi(1.2,4-triazole) 2a in excellent yield.Increasing the molar ratio of SDCI to 4-amino-1,2,4-triazole,the chlorinated product 1,5,5′- trichloro-4,4′-azo-1,2,4-triazole (2b) was formed.These new compounds have been characterized by MS,~1H NMR,~(13)C NMR,and elemental analysis.     

Laser-induced fluorescence of cyclohexadienyl (c-C6H7) radical in the gas phase

A laser-induced fluorescence spectrum was observed in the 500-560 nm region when a mixture of 1,4-cyclohexadiene and oxalyl chloride was photolyzed at 193 nm. The observed excitation spectrum was assigned to the A (2)A(2)<--X (2)B(1) transition of the cyclohexadienyl radical c-C6H7, produced by abstraction of a hydrogen atom from 1,4-cyclohexadiene by Cl atoms. The origin of the A<--X transition of c-C(6)H(7) was at 18 207 cm(-1). From measurements of the dispersed fluorescence spectra and ab initio calculations, the frequencies of several vibrational modes in both the ground and excited states of c-C(6)H(7) were determined: nu(5)(C-H in-plane bend)=1571, nu(8)(C-H in-plane bend)=1174, nu(10)(C-C-C in-plane bend)=981, nu(12)(C-C-C in-plane bend)=559, nu(16)(C-C-C out-of-plane bend)=375, and nu(33)(C-C-C in-plane bend)=600 cm(-1) for the ground state and nu(8)=1118, nu(10)=967, nu(12)=502, nu(16)=172, and nu(33)=536 cm(-1) for the excited states.     

多缩乙二醇二苯醚与甲醛缩聚合成酚醛型聚合物假冠醚的研究

本文采用苯酚、多缩乙二醇二氯化物、多缩乙二醇等为起始原料,合成了九个多缩乙二醇二苯醚新单体,经甲醛聚合获得一系列聚合物假冠醚,并对它们的溶解性能、络合性能以及催化作用等进行研究。     

核磁共振法研究CH2=CHSi（OET）3的水化反应

高强水泥的生产近年来巳成为许多国家发展水泥生产的一个主要方向。在水泥中加入有机单体可以改善混凝土的质量,如加重量比为3％的有机硅烷偶联剂乙烯基三乙氧基硅烷CH_2=CHSi(OEt)_3(简称VTES)于水泥中,即可在较大程度上增加水泥石的强度。     

Manganese/Bicarbonate-catalyzed epoxidation of lipophilic alkenes with hydrogen peroxide in ionic liquids

[reaction: see text] Effective epoxidation of lipophilic alkenes using hydrogen peroxide was accomplished with the manganese sulfate/bicarbonate catalytic system in an ionic liquid at room temperature.     

Free energy perturbation study of water dimer dissociation kinetics

An efficient approach is described for using accurate ab initio calculations to determine the rates of elementary condensation and evaporation processes that lead to nucleation of aqueous aerosols. The feasibility of the method is demonstrated in an application to evaporation rates of water dimer at 230 K. The method, known as ABC-FEP (ab initio/classical free energy perturbation), begins with a calculation of the potential of mean force for the dissociation (evaporation) of small water clusters using a molecular dynamics (MD) simulation with a model potential. The free energy perturbation is used to calculate how changing from the model potential to a potential calculated from ab initio methods would alter the potential of mean force. The difference in free energy is the Boltzmann-weighted average of the difference between the ab initio and classical potential energies, with the average taken over a sample of configurations from the MD simulation. In principle, the method does not require a highly accurate model potential, though more accurate potentials require fewer configurations to achieve a small sampling error in the free energy perturbation step. To test the feasibility of obtaining accurate potentials of mean force from ab initio calculations at a modest number of configurations, the free energy perturbation method has been used to correct the errors when some standard models for bulk water (SPC, TIP4P, and TIP4PFQ) are applied to water dimer. To allow a thorough exploration of sampling issues, a highly accurate fit to results of accurate ab initio calculations, known as SAPT-5s, as been used a proxy for the ab initio calculations. It is shown that accurate values for a point on the potential of mean force can be obtained from any of the water models using ab initio calculations at only 50 configurations. Thus, this method allows accurate simulations of small clusters without the need to develop water models specifically for clusters.     

STRUCTURE CHARACTERIZATION AND CATALYTICACTIVITY TEST OF Ni(II) COMPLEXES CONTAINING2-(DIPHENYLPHOSPHINOAMINO) PYRIDINE(PAP)

IntroductionIn1962,N.V.Kutepow'SgroupfirstusedcomplexesofFe,CoandNiascatalyststocatalyzecarboXylationofethanoltopreparepropanoicacidanditsderivants.Thereactionpressurewashighandtheyieldwaslow.LateronPaulalsandhiscolleagueusedabC13andiodineascatalyst,which…     

Ru2(ap)4(sigma-oligo(phenyleneethynyl)) molecular wires: synthesis and electronic characterization

Reported in this contribution are the synthesis, characterization, and charge transport properties of wire-like Ru2(ap)4(OPEn), where ap is 2-anilinopyridinate and OPE is -(CCC6H4)nSCH2CH2SiMe3 with n = 1 (1) and 2 (2). Scanning tunneling microscopy (STM) measurements of compound 2 inserted into a SAM of C11 thiol reveal that molecule 2 exhibits (i) the stochastic switching characteristic of wire molecules embedded in insulating SAMs and (ii) higher conductivity than the C11 thiol SAM. More importantly, analysis of the molecular electronic decay constant (beta) exhibits a decrease of at least 15% as compared to purely organic molecular analogues. Hence, the transport characteristics of molecules can be significantly improved for nanoscale electronics through the incorporation of a Ru2 fragment into conjugated backbone.     

Characterization of C8H10 alkylbenzenes by negative ion mass spectrometry

The O^?˙ chemical ionization mass spectrri of the C₈H₁₀ alkylbenzenes, o-, m-. andp -xylene and ethylbenzene, show formation of [M ? H + O]^?, [M ? H]^?, [M ? H₂]^?˙ and, for the xylenes, [M ? CH₃ + O]^? as primary reaction products; the relative importance of these products depends on the isomer. However, [OH]^? is a primary product from reaction of O^?˙ with both the C₈H₁₀ isomers and hydrogen-containing impurities; [OH]^? reacts further with the alkylbenzenes to produce [M ? H]^? with the result that the chemical ionization mass spectra depend on experimental conditions such as sample size and the presence of impurities. The collision-induced charge inversion mass spectra of the [M ? H + O]^? and [M ? H]^? products allow only distinction of ethylbenzene from the xylenes. However, the collision-induced charge inversion mass spectra of the [M ? H₂]^?˙ ions show differences which allow identification of each isomer.