新型骨吸收抑制剂唑来膦酸的合成

以咪唑为起始原料，和溴乙酸乙酯经N－烷基化、水解、成盐得2－（1－咪唑基）乙酸盐酸盐（4），4再与三氯化磷的氯苯溶液反应得唑来膦酸。总收率25．4％（以咪唑计）。     

Theoretical Studies of PCl3/H2 Gas Chromatography Mechanism

Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stable point on PCl3/H2 gas chromatography reaction potential energy surface on the 6-311G** basis set, and single point energy was computed at the QCISD(T)/ 6-311G** level, then the transition state was validated by analyzing the unique imaginary vibration modes of each transition state and calculating intrinsic reaction coordinate (IRC), and the major reaction and competing reaction paths of PCl3/H2 gas chromatography reaction were presented through comparing active energy barrier, and phosphor was finally gained from the reaction of PH and PCl.     

Theoretical Study on the Reaction of PCl_3/H_2 on Silicon Substrate Surface

The reaction mechanism of PCl3/H2 on silicon substrate surface （simulated by Si4 cluster） was investigated with Density Functional Theory （DFT） at the B3LYP/6-311G^＊＊ level. On silicon substrate, PCl3 firstly undergoes dissociative adsorption, and then the adsorption product reacts with H2 via a four-step multi-channel mode to give the final product PSi4 cluster. The geometries at each stationary point were fully optimized. The possible transition states were determined by vibrational mode analysis and IRC verification. And finally, the main reaction channel was given.     

A study of the quenching of PCl(b1∑+) by the E-V model

Using the reaction of Ar(3Po,2) + PCl3 as a source of PCl(b1 +), we have measured the quenching rate constants of PCl(b,v'=0) for more than 20 quenchers. The E-V model is used to calculate the rate constants. The comparison of the calculated values with the experimental ones shows that the quenching of PCl(b) by the reagent molecules results from the electronic to vi-brational energy near resonance transfer and has been related to the Franck-Condon factors for the PCl(b,v'=0-a,v"=m) transition and to the anharmonicities of the terminal bonds of the quenchers. In addition, the influence of the polarizability of the reagent molecule on the quenching rate constant is discussed.     

Simultaneous thermoanalytical investigations of (C6H5)4AsCl and (C6H5)4PCl under air and argon atmospheres

The thermoanalytical curves of (C₆H₅)₄AsCl (I) and (C₆H₅)₄PCl (II) were generated simultaneously by using a Netzsch simultaneous thermal analyser 409 under static air and dynamic argon atmospheres. The ranges of thermal stability of I and II were found to be 145–310°C and 137–365°C, respectively, and their melting points to be 261 and 278°C. The DTA profiles of I and II differ and can be used for their distinction.