尿嘧啶和5-氯尿嘧啶1S0→1S2跃迁动态结构的共振拉曼光谱

采用含时量子波包理论的简单模型对5-氯尿嘧啶和尿嘧啶的共振拉曼光谱开展了强度分析拟合, 获得了1(π, π*)激发态的几何结构变化动态特征. 结果表明, 尿嘧啶1S0→1S2跃迁的动态结构特征因5-位氯原子取代而改变. 5-氯尿嘧啶的动态结构特征主要沿C5=C6伸缩振动+C6H12 弯曲振动和N3H9/N1H7弯曲振动+N1C6伸缩振动反应坐标展开, 而尿嘧啶的动态结构特征主要沿嘧啶环的伸缩振动+C5H11/C6H12/N1H7弯曲振动和C4=O10伸缩振动反应坐标展开. π和π*轨道中氯原子的pz电子参与嘧啶环的p-π共轭作用导致了在1(π, π*)激发态上5-氯尿嘧啶的振动重组能更多地配分给嘧啶环的弯曲振动模式和C5=C6伸缩振动模式. 尿嘧啶在甲醇中的激发态动态结构特征与在水中的基本一致, 但波包沿C5H11/C6H12/N1H7弯曲振动+N1C6伸缩振动(υ12)和环呼吸振动(υ17)反应坐标的运动明显增强.     

光谱法研究尿素对水溶液中血红蛋白构象的影响

应用荧光猝灭法和动态光散射法测定尿素-水混合溶剂中血红蛋白(Hb)与联苯胺的结合距离和Hb的流体动力学半径. 结合Hb的荧光光谱和吸收光谱, 探讨尿素与蛋白质分子在水溶液中相互作用的机理及其对蛋白质构象的影响. 结果显示, 尿素分子取代水分子在蛋白质周围形成溶剂化层, 并与骨架肽链和亲水侧链形成氢键, 从而积聚在蛋白质分子表面. 尿素分子与蛋白质分子之间的直接相互作用对蛋白质的构象具有复杂的影响, 高浓度的尿素-水混合溶剂破坏蛋白质的构象, 而低浓度的混合溶剂则有利于蛋白质形成更紧密的构象. 在高浓度的尿素-水混合溶剂中, Hb血红素疏水空穴失去原有的三级结构后形成一个与熔球态相类似的结构.     

噻唑类生色分子的电子光谱和非线性光学性质

在B3LYP/6-31+G*水平上对八种噻唑类生色分子的电子光谱与二阶非线性光学性质茁进行计算研究. 结果表明, 含羟乙基、烷氧乙基、氟乙基和氨乙基活性基团的噻唑类分子具有大的β值, 为1.6×10-28 esu左右, 与实验结果基本一致. 气相中的最大吸收波长λmax位于480-488 nm范围内. 含羟乙基活性基团的噻唑分子, 随溶剂极性增大, λmax有红移趋势.     

A note on multilinear singular integrals with rough kernel

In this paper, the author gives the weighted weak Lipschitz boundedness with power weight for roughmultilinear integral operators. A simple way is obtained that is closely linked with a class of rough frac-tional integral operators.     

FAE爆炸场超压与威力的实验研究

利用现场测试系统动态灵敏度标定技术,分别等精度测试了FAE和TNT爆炸场峰值超压。在此基础上获得了各自的爆炸波峰值超压随传播距离的拟合曲线和TNT当量比。结果表明:FAE爆炸场超压分布规律与TNT有显著区别,前者属于大体积云雾爆炸,爆炸场可划分为云雾爆轰区、云雾边缘区和冲击波作用区;在云雾爆轰区,超压平均值在2.6MPa左右,在小于2/3云雾半径的范围内比同质量的TNT低,在大于2/3的云雾半径范围则显著大于TNT;在冲击波作用区,环氧丙烷燃料的FAE爆炸超压约是TNT爆炸效果的5倍,超压均呈衰减趋势,但FAE衰减比TNT缓慢许多。     

Photofragment translational spectroscopy at 304 nm from C-H symmetric stretch excited CH3I [v 1 = 1]

The 304 nm photodissociation of the C-H symmetric stretch excited CH3I[v1=1,v2=0](v1 denotes the C-H symmetric stretch mode,and v2 denotes the umbrella mode)is studied with our simple photofragment translational spectrometer.An IR laser is used to excite the ground state CH3I[0,0]to the C-H symmetric stretch excited CH3I[1,0].With IR laser OFF and ON,the fractions of photofragments CH3(ν1,ν2)from the 304 nm photodissociation of CH3I[1,0]have been determined through the photofragment translational spectra(PTS)from measuring I and I*and also through the PTS from measuring CH3(0,0)(1,0)(0,1)and(1,1).The experimental results show that the C-H symmetric stretch vibration(v1=1)in parent molecules is about 66%retained in the photofragments in the I channel,but only 24%in the I*channel.The populations of photofragments CH3(0,2)and(0,3)are higher than CH3(0,0)and(0,1),showing strong inverted population both in I and I*channels.     

Effects of substrate and transfer on CVD-grown graphene over sapphire-induced Cu films

We differentiated the effects of Cu films deposited on single crystalline a-,r-,and c-plane sapphire substrates upon graphene films synthesized with atmospheric pressure chemical vapor deposition(CVD).The data illustrate that the realization of high-crystalline Cu film is dependent not only on the crystallinity of underlying substrate,but also on the symmetric match of crystallographic geometry between metal film and substrate.We also systematically investigated the effects of PMMA removal on the Raman ID/IG and IG/I2D values of transferred graphene.The results reveal that different PMMA removal methods do not alter the ID/IG values;instead,the residue of PMMA increases the IG/I2D values and the thermal decomposition of PMMA leads to higher IG/I2D values than the removal of PMMA with acetone.The effects of PMMA removal on variations of the Raman spectra are also discussed.     

Investigation of Changes in Conductivity of Juice during the Evaporation Process

The creation of this article was the necessity of experimental determination of the electric conductivity of juice depending on the concentration of solids, expressed by the empirical formula, in order to more precisely control specific power supplied to the machine and foaming. Authors of the article held staged experimental studies using apple juice, the juice of red mountain ash, buckthorn and black currant. Found that the relationship between the conductivity of the juice solids content corresponds to the empirical formula of Kohlrausch, however, this formula does not represent the contribution juice acidity value of conductivity, and allows to correlate the specific power input to the device with the concentration of solids. The empirical formulas for the distribution of electrical juice conductivity depending on the acidity and for calculation of the specific power depending on the concentration of dry matter, allows to keep the speed of the foam below its destruction speed in the zone of vigorous reflux.     

UV-Vis Spectrum and the Third-order Nonlinear Optical Properties of the Chiral Camphorderived β-diketonate Platinum Complexes

UV-Vis spectrum and the third-order nonlinear optical properties of the chiral camphor-derived β-diketonate have been studied at the B3LYP/6-31G* level. The results showed that the introduction of electron-drawing group-CF3 and-C3F7 on β-diketonate made the strongest absorption peak red-shift and the lowest energy absorption blue-shied. Introduction of-OC2H5 on the benzene or pyridine ring made the lowest energy absorption blue-shift. When the-C2H3 was introduced on the benzene or pyridine ring, the lowest energy absorption was red-shifted. Introduction of electron-donating group on β-diketonate can enlarge their nonlinear optical properties. On the contrary, the introduction of electron-drawing group dropped it down.     

Bernoulli泛函空间中广义计数算子的表示

得到离散时间正规鞅平方可积泛函空间L^{\mathrm{2}}(M)中广义计数算子N_h的5种表示：（1）量子Bernoulli噪声（quantum Bernoulli noises,QBN）\{{?}_k,{?}_k^{\mathrm{*}};k\ge \mathrm{0}\}的加权表示;（2）N_h的谱表示,广义计数算子N_h以h-计数测度{\#}_h的值域为其点谱;（3）N_h的“对角化”表示,N_h可表示为L^{\mathrm{2}}(M)的标准正交基\{Z_{\sigma };\sigma \in \mathrm{\Gamma }\}所生成的一维对角化正交投影算子的加权极限;（4）广义Skorohod积分-广义随机梯度表示,N_h可表示为互共轭算子{\delta }_h和{?}_h的复合算子;（5）对\mathbf{N}上的任意非负函数h,可构造一列有界广义计数算子,N_h恰为该有界广义计数算子的强极限,当h可和时,N_h为该有界广义计数算子的一致极限。