1,1-二氟乙烷和1,2-二氟乙烷分子内原子间非键相互作用

用从头算势诱导极小二乘拟合(PD/LSF)和(exp-6-1)函数研究了1,1-二氟乙烷和1,2-二氟乙烷分子内非键原子间的相互作用。计算结果表明, 同分异构体的能量稳定性差, 在于分子内非键原子间的相互作用。该模式提供了一种简单、实用的研究分子内非键相互作用的方法。     

An Electrostatic Bond Energy Model for Enthalpies of Formation of Chloroalkanes in Gaseous States

An electrostatic bond energy model is formulated to fit the enthalpies of formation and dipole moments of the alkanes and chloroalkanes. In this model, the charge distributions are calculated by an electrostatic approach similar to the "MSE" method, and the enthalpy of formation of a molecule is the sum of the bond energy terms plus the electrostatic energy of the interactions between the charges on all atoms. All parameters of this model are obtained by parameterization. The calculated dipole moments for 13 chloroalkanes and enthalpies of formation for 19 alkanes and non-geminal chloroalkanes agree with the determined values very well. To calculate the enthalpies of formation of geminal chloroalkanes, a correction mainly attributed to the van der Waals interactions in the geminal substituted group, about 24 kJ/mol per pair of geminal chlorine atoms, is introduced.     

M.L.McGlashan著《化学热力学》——采用SI和ISO 31/0—13的范本

M.L.McGlashan著“Chemical Thermodynamics”(Academic Press,London,1979),已由刘天和、刘芸译,胡日恒审校,中国计量出版社1988年4月出版,新华书店北京发行所发行,各地新华书店经售,该书是目前国际上第一本彻底采用国际单位制(SI)和国际标准化组织(ISO)的国际标准ISO 31/0—13来表达和阐述当代热力学的优秀著作。作者经历的影响,在书中可处处反映出来。M.L.     

《热分析导论》简介

热分析是指在程序控温下,测量物质的物理性质与温度的关系的一类技术。这类测量,在科学研究中,特别在材料科学的研究中,十分重要,于是热分析这项技术获得蓬勃发展。在我国现已形成具有相当实力的热分析与量热学科技队伍。1979年末在昆明组建了全国性的学会组     

生化模型化合物的热化学研究 I.L(+)-天氡氨酸和L(+)-谷氨酸在水中的低浓度溶解焓

It has been found that an ordinary reaction calorimeter can be used for the determination of small heat effects (10^-^3 to 10^-^4 C temperature change) by correctly evaluating the Newton's cooling constant K through a reference temperature technique. This technique was applied to the determination of the integral enthalpies of solution of L(+)-aspartic acid and L(+)-glutamic acid in water in the concentration range of 10^-^3 to 10^-^4 mol/kg which were found equal to 25.8+/-0.6 and 25.7+/-0.4kJ/mol respectively (twice standard deviation). No CH2 increment effect has been revealed in the solution enthalpies of these two amino-acids.     

丌-丌电荷转移复合物的光谱及其图解方法的探讨

In this report, a method for deconvoluting the multi-band spectra of charge-transfer complex is presented and a relation between double-bands is proposed. 49 such spectra in which double-bands appear are calculated. It has been found that the deviation between the calculated and the measured values is less than 3%. The scheme can be extended to deconvolute the CT peaks are used to evaluate the electron affinities of these acceptors. But, the scheme can be used to the π-π charge-transfer complexes.     

流动微量量热法测量油砂的比表面积

目前固体比表面积的测定主要是通过测量吸附到固体表面的吸附质的量来实现的。当固体表面积很小时；因为吸附量少，不易测准，精密度差。Groszek用流动微量量热法测量了一些不同种类的固体的比表面积，并与其它方法的数据比较，证明量热法数据可靠、且精密度     

升华热量热计的建立和有机氯化物的蒸发热和升华热的测定

本文参照Wads设计的蒸发热量热计建立一升华热量热计。利用此升华热量热计和LKB8700蒸发热量热计, 测得如下化合物在298.15 K 时的蒸发焓和升华焓为: 化合物 升华焓(kJ mol~(-1)) 蒸发焓(kJmol~(-1))水 43.72±0.18正癸烷 51.21±0.25萘 73.26±0.921,2,3-三氯苯 75.14±0.751,2,4-三氯苯 55.06±0.501,3,5-三氯苯 72.68±0.50     

二氯丁烷标准蒸发焓的测定

用直接量热法测量了五种二氯丁烷位置异构体的标准蒸发焓值,探讨了二氯代烷烃液态蒸发焓的影响规律.     

微量吸附热量计的检测和硅胶浸湿热的测量

微量量热法研究液固吸附正逐渐引起人们的兴趣。本实验室拟开展强化采油中表面活性剂在固体表面吸附机理的研究,装配了一台微量吸附热量计,并用标准化学反应检测其可靠性。研究表面活性剂的吸附规律,需要选用合适的吸附剂。硅胶的组份简单确定,不含干扰离子,表面积足够大,而且它就是油井矿物、粘土等的主要成份,被选为吸附剂样品。但硅胶的表面状态易受制备过程、热处理等因素影响,迄今尚无统一标准的硅胶表面,使用时应表征其表面状态。本文用热失重分析确定硅胶的活化温度、用微量吸附热量计测量了硅胶的浸湿热,并与文献数据进行比较。