气体研究在化学理论发展史中的作用

气体研究在化学理论发展史中的作用何法信王至堂（曲阜师范大学化学系２７３１６５）（内蒙古大学化学系呼和浩特０１００２１）在化学发展的早期，人类曾被朴朔迷离的气体困扰了数千年。由于气体具有不同于液体和固体的诸多特性，如明显的可压缩性、扩散性、稀薄性、大多...     

化学知识与环境化学知识的关系

化学知识是环境化学知识的基础。化学概念和理论能够对大气环境中的化学反应、土壤环境中的化学反应、水体环境中的化学反应以及水体中存在的平衡等内容进行分析和解释。环境化学知识是运用化学知识研究物质的环境化学行为以及治理化学污染物质而形成的知识体系。对环境化学问题的深入研究能够促进化学的发展。     

无机材料化学学科探讨

探讨了新兴的无机材料化学的命名、定义和范畴；分析了它在学科分类学中的地位；讨论了无机材料化学的源和流；回顾了该学科在我国的发展；提出了建议。     

微波化学

本文从微波的概念、微波的产生、传输及其加热原理和主要特点出发，简单介绍微波技术在化学中的应用。     

面向21世纪构筑高师《化学实验教学研究》课程新教学体系的初步实践

本文是高师化学专业本科生专业基础课程《化学实验教学研究》实施4年教学改革试验的阶段性总结报告,也是高等师范教育面向21世纪教学内容和课程体系改革立项内容之一。针对该课程教学体系的现状,从面向21世纪化学教师培养要求出发,我们提出本课程改革的指导思想：“培养化学实验教学意识,强化实验教学能力,提高素质,发展可持续发展能力。”在此基础上,构筑了本课程新的教学体系（含目标、内容、过程、方法、测评体系）,同时提出新的教学原则和“综合构造”教学模式。     

试谈环境化学的组成和特点

在世界上两次环境保护浪潮中,环境化学应运而生并迅速发展。文章介绍了环境化学的四个组成部分——环境污染化学、环境分析化学、污染生态化学和污染控制化学的主要研究内容及其特点。     

配位化学近期进展

经历了五十年代复兴时期以后,无机化学与有机化学、物理化学、生物化学、固体化学等学科的相互渗透和交叉,形成了近代配位化学。它的发展对元素分离提取技术的进一步改进,新颖催化反应及高效高选择性催化剂的发现,     

下一个千年的化学

林国强所长、张礼和院士、戴立信院士、陆熙炎院士、支志明院士、黄乃正教授、陈新滋教授、陆天尧教授、沙晋康教授,尊敬的各位来宾、女士们、先生们: 在此吉祥的时刻,首先请允许我向上海有机化学研究所、香港中文大学和香港大学谨表祝贺。在创建化学合成联合实验室的过程中,你们就化学的这一分支的前景作出了强有力的表述。的确,合成化学必将继续兴旺发达,并在分子科学中继续发挥其支配性作用,这是你们集体的远见。     

化学哲学试探

本文通过在对化学与哲学关系的分析，以二者的联结处为切入点，结合实例，提出了”化学哲学”这一科学的认识论和方法论，使化学的学习、研究、教育教学工作进一步走向理性化，从而能动地认识自然，改造自然，利用自然，不断促进化学科学的深入发展。     

我国稀土化学的进展

建国以来我国稀土化学研究取得了重要进展,本文概述了我国50年来,特别是近20年来在稀土的固体化学、稀土的生物无机化学、稀土的萃化学和稀土的配位化学领域取得的一些代表性成果。     

HEPT类化合物的QSAR研究

为定量结构／活性相关性研究提取了量子化学参数,拓扑指数Am,分子连接性指数^mxt及疏水性常数,同时应用正交变换和最佳变量子集算法（Leaps-and-Bonds)进行了变量压缩和选择,进而实施了多元回归分析,并由此结果进行了HEPT类化合物（1－[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thymine derivatives)的结构／活性关系的理论解释,进行了人工神经网络法对于该类化合物的活性预测,其结构明显好于多元回归法。     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shifts of the ring protons on the pH of the medium for a number of 4-hydroxyquinoline derivatives was studied by means of PMR spectroscopy. The dipolar and uncharged hydroxy forms exist in equilibrium in aqueous solutions. The effect of intramolecular hydrogen bonding on the character of the dependence of the chemical shift on the pH of the medium in the case of 3-piperidinomethyl-4-hydroxyisoquinoline was investigated. The possibility of the separate protonation of the ring nitrogen and the side-chain nitrogen in 3-piperidinomethyl-4-hydroxyisoquinoline was established. The distribution of the -electron density in 4-hydroxyisoquinoline is in good agreement with its chemical behavior.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1546–1549, November, 1971     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shift of the ring protons on the pH of the medium for a number of 3-hydroxyquinoline derivatives was studied by PMR spectroscopy. The regions of ionization of the molecules, which correspond to the ranges of acidic, neutral, and alkaline media, were found. In D₂O, 3-hydroxyquinoline is present only in the uncharged hydroxy form. The presence of intramolecular hydrogen bonding in 4-dimethylaminomethyl-3-hydroxyquinoline has a substantial effect on the character of the dependence of the chemical shift on the pH of the medium; the existence of separate protonation of the nitrogen atoms of the ring and the side chain of 4-dimethylaminomethyl-3-hydroxyquinoline was established. The distribution of the -electron density in the 3-hydroxyquinoline molecule is in good agreement with its chemical behavior during electrophilic substitution.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1540–1545, November, 1971.     

From the Micro- to the Macro-: Managing the Conservation of the Warship,Vasa

Sweden's famous warship, Vasa, sank on her maiden voyage in August 1628, and remained on the bottom of Stockholm harbour for 333 years. Raised in 1961, she became the first large-scale wooden object to be treated with polyethylene glycol (PEG). In the summer of 2000 a number of acidic salt precipitations were noticed on the surface of the ship and on wooden artefacts in the storerooms. An international research project has been established to look into the causes of this problem and suggest possible re-treatments. Meanwhile projects are underway to monitor movements in the ship, to build a better support system, and to replace the thousands of iron bolts holding the structure together, while a sophisticated new climate system has recently been installed in the museum.     

On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter

The theory underlying the Car-Parrinello extended-Lagrangian approach to ab initio molecular dynamics (CPMD) is reviewed and reexamined using "heavy" ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not a decoupling of electronic orbitals from the ions but only a decoupling of a subset of the orbital vibrational modes from the rest of the necessarily coupled system of orbitals and ions. Recent work [J. Chem. Phys. 116, 14 (2002)] has pointed out that, due to the orbital-ion coupling that remains once adiabatic decoupling has been achieved, a large value of the fictitious mass mu can lead to systematic errors in the computed forces in CPMD. These errors are further investigated in the present work with a focus on those parts of these errors that are not corrected simply by rescaling the masses of the ions. It is suggested that any comparison of the efficiencies of Born-Oppenheimer molecular dynamics (BOMD) and CPMD should be performed at a similar level of accuracy. If accuracy is judged according to the average magnitude of the systematic errors in the computed forces, the efficiency of BOMD compares more favorably to that of CPMD than previous comparisons have suggested.