量子化学奠基人之一——查尔斯.阿尔弗雷德.库尔森

查尔斯·阿尔弗雷德·库尔森是量子化学领域的杰出研究者,也是“英国量子化学学派”的领导者。他将分子轨道理论应用于化学键、分子电子结构和分数价概念,并发展了许多数学技术来解决化学和物理问题;他的著作《原子价》被认为是用于量子化学教学的杰作。库尔森无疑为提升量子化学在当今化学中的作用做出了巨大贡献。本文就库尔森的生平、求学经历及其对量子化学的贡献进行了论述。     

DFT Study of Oxygenated Organic Pollutants Catalyzed by Molybdenum Oxides: Comparison of Reaction Mechanisms of MoO_x + HCHO(x = 1, 2, 3)

The reaction mechanisms between formaldehyde and MoO_x(x = 1, 2, 3) have been studied thoroughly in this paper. Five reaction pathways were found in three reactions(reactions Ⅰ to Ⅲ) through studying the mechanisms of MoO_x(x = 1, 2, 3) catalyzing formaldehyde. Different products were obtained from three reactions. Of all three reactions, the barrier energy of Route ⅡA is the lowest(4.70 kcal/mol), which means in MoO_x(x = 1, 2, 3), MoO_2 has the best catalytic effect. Compared with other similar non-toxic treatments of formaldehyde, our barrier energy is the lowest. In this research, there was no good leaving group of the compound, so the mechanisms are addition reaction. We speculate that there must be an addition reaction to the more complex reactions to molybdenum oxides and aldehydes. As a chemical reagent for removing formaldehyde, it only absorbs formaldehyde and does not emit other toxic substances outward. Molybdenum oxides retain its original structures of the final products, which means it has excellent stability in the reaction of MoO_x(x = 1, 2, 3) + HCHO. The mechanisms of all three reactions are addition reactions, but they are entirely different. As the number of oxygen atoms increases, the reaction mechanisms become simpler.     

分子轨道理论奠基人之一:约翰·爱德华·兰纳-琼斯

约翰·爱德华·兰纳-琼斯(1894—1954)是英国杰出的理论化学家。兰纳-琼斯因其在分子结构、原子价和分子间力等方面的研究而闻名,其中最重要的是提出了表达中性原子或分子之间的相互作用的一个简单的数学模型,这个模型被称为兰纳-琼斯势函数(也称L-J势函数或6～12势函数);他是第一个以目前普遍使用的方式使用原子轨道的线性组合来定量描述分子轨道(LCAO MO理论)的人,被称为分子轨道理论的奠基人之一。本文介绍了约翰·爱德华·兰纳-琼斯的生平,并对兰纳-琼斯提出兰纳-琼斯势函数和建立分子轨道的原子轨道线性组合法的过程进行了详细论述。     

Density Functional Theory Studies on the Mechanism of Activation Formic Acid Catalyzed by Transition Metal Oxide MoO

This paper systematically studies the reaction mechanisms of formic acid catalyzed by transition metal oxide MoO. Three different reaction pathways of Routes I, Ⅱ and Ⅲ were found through studying the reaction mechanism of transition metal oxide MoO catalyzing the formic acid. The transition metal oxide MoO interacts with the C=O double bond to form chiral chain compounds(Routes I and Ⅱ) and metallic compound MoOH_2(Route Ⅲ). In this paper, we have studied the mechanisms of two addition reaction pathways and hydrogen abstraction reaction pathway. Routes I and Ⅱ are both addition reactions, and their products are two different chiral compounds MoO_3CH_2, which are enantiomeric to each other. In Route Ⅲ, metal compounds MoOH_2 and CO_2 are obtained from the hydrogen abstraction reaction. Among them, the hydrogen abstraction reaction occurring in Route Ⅲ is more likely to occur than the others. By comparing the results of previous studies on the reaction of MxOy-+ ROH(M= Mo,W; R = Me, Et), we found that the hydrogen abstraction mechanism is completely different from the mechanism of oxygen-containing organic compound catalyzed by MxOy.     

PBL教学模式在涂料与涂装技术基础课程中的应用

针对涂料与涂装技术基础课程教学改革的需要,笔者将PBL教学模式应用于此课程中,实施以问题为基础,以学生为中心的教学模式。相比于传统教学模式,此模式不但可以培养学生自主学习和独立思考的能力,而且可以提高学生的综合素质,包括组织能力、协作能力、表达能力、以及分析问题和解决问题的能力。另外,在PBL教学模式实施于本课程后,笔者对该教学模式下的课程教学情况进行了必要性和优势分析,指出该教学模式在实施过程中存在的问题并给出相关对策。     

美国物理化学的奠基人:亚瑟·阿莫斯·诺伊斯

亚瑟·阿莫斯·诺伊斯（1866—1936）,美国物理化学家、教育家。他在麻省理工学院创立了物理化学研究实验室,并亲自管理实验室17年,该实验室成为美国物理化学家的摇篮。他成为美国化学发展史中的重要人物。他是加州理工学院的缔造者之一,奠定了学院的教育理念并构建了核心课程体系。介绍了亚瑟·阿莫斯·诺伊斯的生平和成就。     

分子轨道理论的奠基人--弗里德里希?洪特

量子化学目前已发展成为一门成熟的学科。德国理论物理学家弗里德里希·洪特(1896—1997)对原子和分子电子结构的研究为量子化学的建立和发展奠定了基础,被称为分子轨道理论的奠基人之一。洪特因发现洪特规则和建立分子轨道理论被化学界熟知,本文介绍了弗里德里希·洪特的生平,并对洪特发现洪特规则和建立分子轨道理论的过程进行了详细论述。     

吉尔伯特·牛顿·路易斯——加州大学伯克利分校化学系的缔造者*

吉尔伯特·牛顿·路易斯是20世纪最伟大的化学家之一。在加州大学伯克利分校,路易斯通过大力引进人才、提倡学术民主和学术合作、改革人才培养模式,逐步建立起了世界上最强大、最具创造力的化学系之一,培养了一批日后在化学领域做出了重大贡献的博士研究生。介绍了路易斯担任加州大学伯克利分校化学学院院长兼化学系主任期间的教育改革措施。