冠心病微量元素谱的计算机模式识别

用计算机多元分析研究冠心病微量元素谱，识别冠心病患者与健康者；非线性映射法判别率男性８６．６％，女性９６．２％；ＳＩＭＣＡ差别法正确回判率男性８５．０％，女性８８．３％。     

Studies on the Phase Properties of Winsor Ⅰ-Ⅲ Type Microemulsions with Dielectric Relaxation Spectroscopy

The dielectric relaxation spectroscopy （DRS） of Winsor I -Ⅲ microemulsions for nonionic surfactant octyl polyglucoside CsG1.46/1-butanol/cyclohexanedwater system was studied. The experiment shows that the permittivity decreases with the increase in the frequency and clear dielectric relaxation phenomena were observed. Permittivity obviously decreases with the change of the microstructure of the microemulsion, W/O, B.C. and O/W can be distinguished by the permittivity.     

C_（60）化学修饰的PNVC材料的UV－VIS谱研究

本实验采用金属有机化学方法成功地将富勒烯分子引入到ＰＮＶＣ侧链形成ＣＢＰ（ＣｈａｒｍＢｒａｃｅｌｅｔＰｏｌｙｍｅｒ）型共聚功能材料，研究了其ＵＶ－ＶＩｓ谱行为。结果表明，Ｃ_（６０）或Ｃ_（６０）／Ｃ_（７０）混合物化学修饰的产物其紫外可见谱明显向长波方向移动，谱峰范围由２８０ｎｍ扩展至８７０ｎｍ。Ｃ_（６０）含量增加，红移程度增大，在可见区域的吸收程度亦增加。产物主要存在５个特征峰，分别位于２１５ｎｍ、２６５ｎｍ、２９８ｎｍ、３３５ｎｍ、３４５ｎｍ处，其中２１５ｎｍ峰为Ｃ_（６０）仅存的特征峰。最后讨论了不同合成条件与产物硝化处理对其ＵＶ－ＶＩＳ谱行为的影响。     

Anti-solvent assisted treatment for improved morphology and efficiency of lead acetate derived perovskite solar cells

An efficient solution-processable route employing Pb(Ac)₂ as lead source and anti-solvent treatment to achieve fully covered and homogenous perovskite films is reported.     

Electrocatalysis of the SiC Particle‐Modified Glassy Carbon Electrode for the Oxidation of Adrenaline

The electrocatalytic properties of the SiC particle‐modified glassy carbon electrode (MGC) for adrenaline oxidation were studied by cyclic voltammetry (CV), double‐potential step chronocoulometry (DPSCC), and electrochemical impedance spectroscopy (EIS) techniques in McIlvaine buffer solution. It was shown that the electrode modified with SiC particles markedly displayed an electrocatalytic effect on the process of the electrochemical reaction of adrenaline, i.e., the activity and the reversibility of the MGC electrode has been significantly improved. This was attributed to the adsorption effect of the electroactive adrenaline molecules on the MGC electrode surface.     

OH自由基与CO反应的研究

用时间分辨-傅立叶变换红外发射光谱法研究了OH自由基与CO的反应.OH自由基由248 nm的激光光解硝酸得到.在实验中首次观测到了产物CO2的非对称伸缩振动(ν3)的激发态.对CO2发射光谱的拟合结果显示,其振动态的布居在量子数v=2时最大 ,而最高振动量子数达到v=6.由实验得到的CO2振动布居与Schatz等人用全量子化计算该反应的中间物HOCO解离动力学得到的CO2布居结果能很好地吻合.     

Sensitively probing the cofactor redox species and photo-induced electron transfer of wild-type and pheophytin-replaced photosynthetic proteins reconstituted in self-assembled monolayers

An ultrathin, ordered, and packed protein film, consisting of the 2-mercaptoacetic acid (MAA), polydimethyldiallylammonium chloride (PDDA), and wild-type (WT) photosynthetic reaction center (RC; termed as WT-RC) or its pheophytin (Phe)-replaced counterpart (termed as Phe-RC), was fabricated by self-assembling technique onto gold electrode for facilitating the electron transfer (ET) between RC and the electrode surface. Near-infrared (NIR)-visible (Vis) absorption and fluorescence (FL) emission spectra revealed the influence of pigment substitution on the cofactors arrangement and excitation relaxation of the proteins, respectively. Square wave voltammetry (SWV) and photoelectric tests were employed to systematically address the differences between the WT-RC films and mutant ones on the direct and photo-induced ET. The electrochemical results demonstrated that ET initiated by the oxidation of the primary donor (P) was obviously slowed down, and the formed P⁺ had more population as well as more positive redox potential in the Phe-RC films compared with those in the WT ones. The photoelectrochemical results displayed the dramatically enhanced photoelectric performances of the mutant ones, further suggesting the slow-down formation of final charge-separated state in Phe-RC. The functionalized protein films introduced in this paper provided an efficient approach to sensitively probe the redox cofactors and ET differences resulting from only minor changes in pigment arrangement in the pigment–protein complex. The favored ET process observed for the membrane proteins RC was potentially valuable for a deep understanding of the multi-step biological ET process and development of versatile bioelectronic devices.     

The effects of atomic multipole moments obtained by the potential-derived method on hydrogen bonding

A potential-derived atomic multipole method called the cumulative potential-derived atomic multipole method is developed, with which electrostatic atomic multipole moments are derived by fitting the molecular electric potential in a cumulative way. It is applied to the hydrides of N , O , F , S , Cl , and methanol and the hydrogen-bonded dimers formed between them. The relationship between atomic multipole moments and molecular charge distributions is found. The structures calculated with Buckingham's electrostatic model are in good agreement with experiments. The phenomena of nonlinear structures of most H -bonded complexes—the deviations of symmetry axes of electron donors from H bonds—and correct distinguishing between two alternative structures are attributed to atomic dipole and quadrupole moments. Compared with other methods, this method has a quantitative and qualitative advantage and simple algorithm. The main conclusion is that the atomic multipole moments play a substantial role, although a potential-derived charge model was deemed sufficient previously. © 1993 John Wiley & Sons, Inc.     

Si(CH3)3Cl分子电离电势和化学键能的测定

The photoionization spectroscopy of Si(CH3)3Cl in the range of 50 -130 nm was studied with synchrotron radiation source. The adiabatic ionization potentials of molecule Si(CH3)3Cl and radical Si(CH3)3 are 10.06 ±0.02 eV and 7.00±0.03 eV respectively. In addition, the appearance potentials of Si(CH3)2Cl+, Si(CH3)3+, SiCl+ and SiCH3+ were determined:
AP(Si(CH3)2Cl+) ＝10.49±0.02eV, AP(Si(CH3)3+) ＝ 11.91 ±0.02eV
AP(SiCl+) ＝ 18.64 ±0.06eV, AP(SiCH3+)＝ 18.62 ±0.02eV
From these, some chemical bond energies of Si(CH3)3Cl+ were calculated:
D(Si(CH3)2Cl+ - CH3) ＝0.43 ±0.02eV, D(Si(CH3)3+ - Cl) ＝ 1.85 ± 0.02eV
D(SiCH3+ - (2CH3 ＋ Cl)) ＝ 8.56 ± 0．06eV, D(SiCH3+ - 2CH3) ＝6.71±0．06eV
D(SiCl+ - 3CH3) ＝ 8.58 ± 0.06eV, D(SiCl＋- 2CH3) ＝ 8.15 ±0.06eV
D(SiCH3+- (CH3 ＋ Cl)) ＝8.13 ±0.06eV     

碳纳米管表面修饰程度对碳纳米管载Pt电催化性能的影响

比较了用不同温度的浓HNO₃处理的碳纳米管(CNTs)作载体的Pt(Pt/CNTs)对甲醇氧化的电催化活性. 结果表明浓HNO₃处理使CNTs表面修饰上的含氧基团对CNTs上沉积Pt粒子的平均粒径有较大影响. 表面修饰程度适当时, 制得的Pt/CNTs中Pt粒子较小, 因此, 对甲醇氧化的电催化活性较高. 而表面修饰程度过大, 易使Pt粒子团聚, 从而降低Pt/CNTs催化剂对甲醇氧化的电化学活性.