Chemical Bonding and Reactivity in Extended Systems and Molecules

扩展系统和分子中的化学键和反应性

• 批准号: 0204841
• 负责人: Roald Hoffmann
• 金额: --
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-07-01 至 2005-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0204841&HistoricalAwards=false
• 关键词: Chemical; Bonding; Reactivity; Extended; Systems

Roald Hoffmann of Cornell University is supported by the Theoretical and Computational Chemistry Program to carry out research that aims to (1) explain the electronic structure of molecules, discrete or extended, that present puzzles in bonding, (2) develop a qualitative understanding of the chemical bonding in important classes of molecules, with a focus on relationships between molecular and extended systems, stressing the construction of conceptual bridges between organic and inorganic structures, (3) look broadly and qualitatively at problems of reactivity on surfaces and at interfaces, (4) predict as yet unsynthesized systems with unusual properties, and (5) devise further analytical tools for applied quantum chemistry. The methodology to be employed will be quantum mechanical calculations of both qualitative (extended Huckel method) and quantitative (density functional theory) reliability, as well as the apparatus of perturbation theory for constructing interpretations. Outcomes are expected to provide a wide range of chemists, physicists, and materials scientists with the tools to analyze and understand qualitatively bonding, structure, and reactivity over a wide range of discrete molecules and extended structures. Although the computational apparatus of quantum chemistry is at a stage where it is possible to attain predictive chemical accuracy for medium-sized molecules, there remains a strong need in the chemical community for explanations and increased understanding. These explanations represent a portable, qualitative accounting of the factors responsible for the structure, energetics, and reactivity of molecules, and are the goals of this research. Such accounting can be couched using chemical ideas that are qualitatively useful to the broad scientific community, such as electronegativity, orbitals, electrostatics, and steric effects.

康奈尔大学的罗尔德·霍夫曼 (Roald Hoffmann) 在理论和计算化学项目的支持下开展研究，旨在 (1) 解释离散或扩展分子的电子结构，这些结构在键合方面提出了难题，(2) 对重要分子类别中的化学键形成定性理解，重点关注分子和扩展系统之间的关系，强调有机和无机之间概念桥梁的构建 结构，（3）广泛和定性地研究表面和界面上的反应性问题，（4）预测具有不寻常性质的尚未合成的系统，以及（5）为应用量子化学设计进一步的分析工具。 所采用的方法将是定性（扩展休克尔方法）和定量（密度泛函理论）可靠性的量子力学计算，以及用于构建解释的微扰理论装置。 预计成果将为广泛的化学家、物理学家和材料科学家提供分析和理解各种离散分子和扩展结构的定性键合、结构和反应性的工具。尽管量子化学的计算设备正处于能够获得中等大小分子的化学预测准确性的阶段，但化学界仍然强烈需要解释和增加理解。 这些解释代表了对分子结构、能量和反应性因素的可移植、定性解释，也是本研究的目标。 这种计算可以使用对广大科学界定性有用的化学概念来表达，例如电负性、轨道、静电和空间效应。