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

Dr. A. I. Boldyrev，犹他州州立大学化学和生物化学系，得到化学系无机，生物无机和有机物计划的支持，研究二维和三维簇和网络中的化学键合。 该项目将探索多重芳香性的概念，作为解释小主族簇的结构，化学键合和其他分子性质的工具。中心目标是了解平面芳香族金属簇融合成二维和三维簇以及二维和三维网络后化学键合如何演变。例如，八面体Al 6（2-）不遵循Wade规则，但可以基于两个双芳香Al 3（-）簇的融合来解释。理论计算将被用来分析，如果芳香性演变为三角形和正方形芳香族集群融合成更大的二维和三维集群。虽然大部分工作将集中在铝上，但将研究含有其他金属的选定系统。与西北太平洋国家实验室的Lai-Sheng Wang博士合作，将在气相中制备代表性的团簇，并将其性质与理论预测进行比较。铝合金是由熔融的构建块形成的固体的示例。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应用。该项目将提供对这些物种中键合的理论理解，并提供对这些合金的结构和强度的深入了解。参与该项目的研究生和本科生将接受计算化学和气相光谱学的广泛培训。将特别注意将代表性不足群体的学生包括在内。

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.