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时间参量法(Ⅳ)──对峙反应的热动力学研究 总被引:6,自引:2,他引:4
根据热动力学基本理论和对峙反应的通用微分动力学方程,将时间作为已知参量,建立了对峙反应热动力学时间参量法的数学模型,并利用该法分别研究了硝基乙烷与氨和三(羟甲基)氨基甲烷反应的热动力学. 相似文献
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模拟热谱曲线法(Ⅲ)——可逆反应 总被引:2,自引:2,他引:2
可逆反应是一类重要的复合反应,建立其相应的热动力学研究法有重要意义.刘劲松等[1]建立了可逆反应热动力学的对比进度研究法,曾宪诚等[2]建立了二种可逆反应热动力学无量纲参数研究法.本文根据热动力学理论和文献[3]的基本原理,建立了热导式量热体系的几类(2-2型、2-1型、1-2型)可逆反应通用的模拟热谱曲线研究法.该法无需标定热动力学体系的冷却常数,直接从一张热谱图上同时解析出可逆反应的kf、kb、K,方法更为简便,实用性强,在化学、生化反应的热动力学研究中具有广泛的应用前景.应用该法在15℃、25℃下研究了硝基乙烷… 相似文献
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SDM—1型耐硫催化剂甲烷化反应动力学:I.本征动力学模型 总被引:2,自引:3,他引:2
本文研究了SDM-1型城市煤气耐硫甲烷化催化剂的本征动力学,在573-673K,0.30-1.20MPa的反应条件下,原料气的组成为H2 42-45%,CO11-24%,CH4 1.8-15%,CO25.8-17%,余者为N2气,采用幂函数模型回归的动力学方法为: 相似文献
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本文根据热动力学的理论和方法,建立了二种可逆反应动力学的数学模型和研究方法,并通过氨与硝基乙烷的2-2型和准1-1型可逆反应的热动力学加以验证。 相似文献
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化学反应动力学研究法 总被引:5,自引:1,他引:5
由完全非线性函数f(t)=A+Be^-k1t+Ce^-k2t经变换得到自函数递推方程,根据回归分析理论,建立了一种化学反应动力学研究法--自函数回归法,应用该法在25℃水溶液中研究了乙酸乙酯和丁酸乙酯的皂化反应的动力学常数。 相似文献
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ntroductionp_AAPisoneofthemostimportant,safe,andefectivenon_salicylanalgesicandantipyreticagents.Itisthebiodegradationproduct... 相似文献
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利用半经验AM1方法计算了基态与第一激发态7-羟基喹啉的两种异构体及其与甲醇等溶济分子形成1:2桥式氢键化合物的结构与稳定性。在基态,烯醇式结构比酮式结构稳定;而在第一激发态酮式比烯醇式稳定。1:2桥式氢键的形成使得酮式能量降低比烯醇式多。烯醇式1:2桥式氢键化合物呈交叉式结构,酮式1:2桥式氢键化合物呈折叠式结构,激发态的形成对氢键结构影响不大。在7-羟基喹啉羟基(或羰基)的邻位和间位引入取代基后,对喹啉环和桥式氢键结构的影响均不明显。 相似文献
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For the first time the possibility of voltammetry used for the determination of aflatoxin B1 on a glassy carbon electrode was shown. The effect of pH of a supporting electrolyte on the analytical signal of aflatoxin B1 has been investigated and it was shown that there is a more pronounced peak with a maximum current at pH of 5.33. The most favorable supporting electrolyte for a linear range of detectable concentrations of aflatoxin B1 – 0.1 M (NH4)2SO4 was determined. The results of research on the development of conditions of voltammetric measurement of aflatoxin B1 are presented. 相似文献
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Tectorigenin and irigenin are biologically active isoflavones of Belamcanda chinensis (L.) DC. Previous studies indicated that both compounds could be metabolized in vivo; however, the kinetic parameters of enzymes involved in the metabolization of tectorigenin and irigenin have not been identified. The aim of this study was to investigate UGTs involved in the glucuronidation of tectorigenin and irigenin and determine enzyme kinetic parameters using pooled human liver microsomes (HLMs) and recombinant UGTs. Glucuronides of tectorigenin and irigenin were identified using high-performance liquid chromatography (HPLC) coupled with mass spectrometry and quantified by HPLC using a response factor method. The results showed that tectorigenin and irigenin were modified by glucuronidation in HLMs. One metabolite of tectorigenin (M) and two metabolites of irigenin (M1 and M2) were detected. Chemical inhibition and recombinant enzyme experiments revealed that several enzymes could catalyze tectorigenin and irigenin glucuronidation. Among them, UGT1A1 and UGT1A9 were the primary enzymes for both tectorigenin and irigenin; however, the former mostly produced irigenin glucuronide M1, while the latter mostly produced irigenin glucuronide M2. These findings suggest that UGT1A1 and UGT1A9 were the primary isoforms metabolizing tectorigenin and irigenin in HLMs, which could be involved in drug–drug interactions and, therefore, should be monitored in clinical practice. 相似文献
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1-异丙基环己硅烷类液晶化合物的量子化学研究--取代联苯基乙烷系列 总被引:1,自引:0,他引:1
我们曾用半经验的分子轨道方法对标题化合物的某些系列进行过计算[1 ,2 ] 。本文选择 7种 1 异丙基环己硅烷 取代联苯基乙烷系列化合物 ,以SCF—MO—AM1 [3] 和PM3[4] 两种方法 ,优化出它们稳定的几何构型 (分子的总能量最低、核—核排斥能最小 )并对其作了振动分析 ;同时计算了标题物在该稳定构型下的电子结构和若干基本性质。1 计算图 1示出了 7种标题化合物的结构及原子编号。用MOPAC7.0程序中的AM1 和PM3方法 ,分子的初始构型参数采用Pople’s标准构型数据[5] 。对每个分子实行能量梯度全优化和SCF计算。… 相似文献
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A model of dissociative chemisorption on a surface with a square lattice was studied using the Monte Carlo method. The model
is based on two chemisorption pathways: “direct”—nucleation of adsorption islands, and “indirect”—their growth. The development
of the surface distribution picture of chemisorbed particles was found to depend significantly on the contribution of these
two pathways (Sindir/Sdir). 相似文献