Evolution of Chemical Bonding Upon Fusion of Planar Aromatic Clusters Into 2-D and 3-D Clusters and Into 3-D Networks

平面芳香族簇融合成 2-D 和 3-D 簇以及 3-D 网络时化学键的演变

• 批准号: 0404937
• 负责人: Alexander Boldyrev
• 金额: --
• 依托单位: Utah State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-06-01 至 2008-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0404937&HistoricalAwards=false
• 关键词: Evolution; Chemical; Bonding; Upon; Fusion

Dr. A. I. Boldyrev, Department of Chemistry and Biochemistry, Utah State University, is supported by the Inorganic, Bioinorganic, and Organometallic Program of the Chemistry Division for research into the chemical bonding in two and three dimensional clusters and networks. The project will explore the concept of multiple aromaticity as a tool in explaining structure, chemical bonding and other molecular properties of small main group clusters. The central goal is the development of an understanding of how chemical bonding evolves upon fusion of planar aromatic metal clusters into two- and three-dimensional clusters and into two- and three-dimensional networks. For example, the octahedral Al6(2-) does not follow Wade's rules, but can be explained on the basis of fusion of two doubly aromatic Al3(-) clusters. Theoretical calculations will be used to analyze if aromaticity evolves as triangular and square aromatic clusters fuse into larger two- and three-dimensional clusters. While most of the work will center on aluminum, selected systems that contain other metals will be studied. In collaboration with Dr. Lai-Sheng Wang, Pacific Northwest National Laboratories, representative clusters will be prepared in the gas phase and their properties compared with theoretical predictions. Aluminum alloys are an example of solids formed out of fused building blocks. Aluminum forms alloys with most metallic elements and some of these alloys have significant applications in aerospace and automobile industries. This project will provide a theoretical understanding of the bonding in such species and provide insight into the structure and strength of these alloys. Graduate and undergraduate students involved in this project will be exposed to a wide training in computational chemistry and gas phase spectroscopy. Specific attention will be devoted to including students from underrepresented groups.

A. I. Boldyrev博士，犹他州立大学化学和生物化学系，由化学部门的无机、生物无机和有机金属项目支持，研究二维和三维簇和网络中的化学键。该项目将探索多重芳香性的概念，作为解释小主基团簇的结构、化学键和其他分子性质的工具。中心目标是发展对化学键如何在平面芳香金属团簇融合成二维和三维团簇以及二维和三维网络时演变的理解。例如，八面体Al6（2-）不遵循韦德规则，但可以在两个双芳Al3（-）团簇融合的基础上解释。理论计算将用于分析芳香性是否演变为三角形和正方形芳香簇融合成更大的二维和三维簇。虽然大部分工作将集中在铝上，但将研究包含其他金属的选定系统。与西北太平洋国家实验室的王来生博士合作，将在气相中制备具有代表性的团簇，并将其性质与理论预测进行比较。铝合金是由熔合的积木形成的固体的一个例子。铝与大多数金属元素形成合金，其中一些合金在航空航天和汽车工业中有重要的应用。该项目将为这些物种的结合提供理论理解，并为这些合金的结构和强度提供见解。参与该项目的研究生和本科生将接触到计算化学和气相光谱的广泛训练。将特别关注来自代表性不足群体的学生。