氯化聚氯乙烯热解产物的光谱分析研究

本文使用透射与反射紫外——可见光谱、红外光谱对氯化聚氯乙烯(CPVC)不同受热程度的热解产物进行跟踪测试和图谱分析。紫外光谱分析表明CPVC受热初期分子链脱氯化氢(HCI)后形成以孤立和短共轭序列的双键为主,通过红外光谱分析,对CPVC分子链上不同结构单元的脱HCI先后次序作了测估,认为-CHCICHCI-结构单元相对稳定,同时CPVC在受热过程中还会发生自由基型无规断链与氧化断链现象。在上述基础上提出CPVC分子链脱HCI反应以单分子消除反应为主,较少发生链式脱HCI反应。     

一种新型的Schiff碱及配合物的合成

含氮、硫Schiff碱易与过渡金属离子形成金属配合物．许多化合物在抗菌、抗病毒和抗癌活性方面以及在有机化学、生物化学等学科也广泛应用．本文用2，5—二羟基苯乙酮和乙醇胺反应合成2，5—二羟基苯乙酮缩乙醇胺，一种新型的Schiff碱．     

聚4-乙烯吡啶的疏水改性及结构表征

在N2保护下，利用自由基聚合合成了聚4—乙烯吡啶(P4—VP)，通过对聚4—乙烯吡啶季铵化，成功地将乙基和正十二烷基接枝到聚4—乙烯吡啶高分子链上，红外光谱和紫外光谱进一步证明了这种接枝是有效的，通过分析N—乙基聚4—乙烯吡啶溴化盐(QPVPE)及N—正十二烷基和乙基聚4—乙烯吡啶溴化盐(QPVPD)的[η]～c曲线，充分显示出了改性后的疏水作用对物质性能有较大的影响，疏水侧基的引入使QPVPD的分子链在水溶液中形成了更为紧缩的构象，导致QPVPD的黏度下降。     

军事目标红外图像的形状识别系统

随着目标自动跟踪、识别技术的发展,对目标特征提取技术的要求变得愈来愈高,基于目标形状的跟踪、识别系统的发展非常迅速。本文针对目标红外图像的特点,提出了一种新的目标形状分类、识别系统,该系统包括目标图像预处理、目标分割提取、目标边界探测以及目标形状分类、识别。系统中,我们采用一种均值——中值混合滤波方法来消除噪音的影响,利用峰谷法分割提取目标,进而提取目标的边界,在目标边界提取的基础上,提出了边距离分布特征的概念用于目标的分类、识别。     

双层红外CAT问题的边界元解法

红外ＣＡＴ即红外计算机辅助透视,是红外测试技术同热传导反问题相结合的高新技术。采用边界元法推导出双层二维热传导反问题的通用算法,完成了热传导反问题的唯一性证明;通过数值模拟实验,对该算法进行了验证。     

头孢氨苄的密度泛函研究

以头孢氨苄为研究对象,采用密度泛函理论的b3lyp/6-311g(d,p)方法,进行分子结构全优化.并对其分子轨道、能级、最高占据轨道(HOMO)和最低空轨道(LUMO)、红外光谱(IR)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)进行了量子力学计算.根据能级和前线分子轨道的计算结果,讨论了头孢氨苄的最高占据轨道(HOMO)和最低空轨道(LUMO)的特点;根据红外光谱(IR)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)的计算结果,对谱图数据进行了简要分析及讨论.     

Different mechanisms between reactions of soot with gaseous and adsorbed NO2

The reactions of soot with gaseous and adsor- bed NO2 were tested over the K/MgA1O catalyst. After the reaction intermediates were identified by combination of in situ IR characterization and first-principles calculation, the different mechanisms were elucidated. It was found that the reactivity of adsorbed NOa is lower than that of the gas form. The adsorbed NOe reacts with soot in the form of nitrates, leading to the observation of two IR bands at 2,234 and 2,110 cm-1, which are ascribed to the vibration fre- quencies of cyanates on K sites and cyanides on the MgAlO support, respectively. On the contrary, the isocy- anates were confirmed as intermediates in the reaction of soot with gaseous NO2. Because the adsorbed NOe species （i.e., nitrates） are restricted by the electrostatic field of K＋, the cyanates are produced and readily cracked into cya- nides, which transfer to the MgAlO support. The gaseous NO2 favours the production of isocyanates due to their higher stability. The weaker reactivity of adsorbed NO2 at lower temperatures can be attributed to the restriction of the electrostatic field of K＋.     

The v-v energy transfer of highly vibrationally excited states (I)──Vibrational quenching of CO(v) by CO_2

The relaxation of the highly vibrationally excited CO (v=1-8) by CO\-2 is studied by time_resolved Fourier transform infrared emission spectroscopy (TR FTIR). 193 nm laser photolysis of the mixture of CHBr\-3 with O\-2 generates the highly vibrationally excited CO(v) molecules. TR FTIR records the intense infrared emission of CO(v→v-1). The vibrational populations of each level of CO(v) have been determined by the method of spectral simulation. Based on the evolution of the time resolved populations and the differential method, 8 energy transfer rate constants of CO(v=1-8) to CO 2 molecules are obtained: (5.7±0.1), (5.9±0.1), (5.2±0.2), (3.4±0.2), (2.4±0.3), (2.2±0.4), (2.0±0.4) and (1.8±0.6) (10 -14 cm 3·molecule -1·s -1), respectively. A two_channel energy transfer model can explain the feature of the quenching of CO(v) by CO 2. For the lower vibrational states of CO, the vibrational energy transfers preferentially to the υ\-3 mode of CO 2. For the higher levels, the major quenching channel changes to the vibrational energy exchange between CO(v→v-1) and the υ\-1 mode of CO 2.     

液晶技术用于红外探测显示的研究

研究了液晶材料的电光特性，分析液晶显示器对红外信号响应的实验，指出了利用液晶显示器对红外热图显示的可能性，分析了实现这一可能性的一些步骤，并对将来的研究作了展望。     

(Br_2BN_3)_n(n=1～4)簇合物结构和性质的理论预测(英文)

采用密度泛函理论B3LYP/6-311+G*方法计算研究了(Br2BN3)n(n=1～4)簇合物,获得了它们的结构和性质.环状多聚体(Br2BN3)n(n=2～4)的优化构型均包含B—N—B连接.讨论了几何参数随聚合度的变化关系.计算获得IR光谱并对其进行归属.通过比较几何参数和IR光谱的计算值与实验值,发现计算值均可信.同时分别探讨了热力学性质随温度和聚合度的变化趋势.由焓变可知,在298.2K下单体形成三聚体在热力学上是有利的,而形成最稳定二聚体和四聚体则是不利的.