CAREER: Theoretical Studies of the Relationships between Bonding Preferences in Inorganic Molecules, their Oligomers, and Extended Solids - focusing on Metal Halides.

里士满大学的Kelling Donald获得了化学部门理论、模型和计算化学项目颁发的CAREER奖，用于对分子（以金属卤化物为选择系统）的键偏好与它们凝聚形成的低聚物和扩展固体的结构偏好之间关系的基本理解的计算研究。首要目标是阐明分子是如何携带数据的，这些数据使它们能够以惊人的精度决定其扩展固体的结构类型偏好。主族金属和d嵌段金属的二、三卤化物和氢化物是本项目选择的体系。这项基础研究得到了金属卤化物与卤素键合的应用研究和一个联合理论合成项目的补充，该项目针对一类新型夹层配合物，其弯曲趋势类似于在2族金属二卤化物中观察到的弯曲模式。通过了解最简单的结晶固体的化学成分来预测它们的结构，对理论化学来说是一个巨大的挑战。这个研究项目是在本科生的全面参与下完成的，在各个层次的研究努力中（从概念到发表）。唐纳德研究小组与里士满数学科学调查计划和地区高中合作，扩大学生从代表性不足的群体进入大学并攻读科学学位的管道。

Kelling Donald of the University of Richmond is supported by a CAREER award from the Theory, Models and Computational Chemistry program in the Chemistry Division for computational research in pursuit of a fundamental understanding of the relationship between bonding preferences in molecules (with metal halides as the systems of choice) and the structural preferences in the oligomers and extended solids they condense to form. The overarching goal is to elucidate how molecules carry the data that allow them to decide with such amazing precision the structure type preferences of their extended solids. The set of di- and tri-halides and hydrides of the main group and d-block metals are the systems of choice for this project. This fundamental research is complimented by applied investigations of halogen bonding by metal halides and a joint theory-synthesis project that targets a novel class of sandwich complexes that exhibit bending trends analogous to the bending patterns observed in the group 2 metal dihalides. The prediction of structure of the even simplest crystalline solids from knowledge of their chemical composition is a grand-challenge for theoretical chemistry. This research program is accomplished with the full involvement of undergraduates at all levels of the research endeavor (from conceptualization to publication). The Donald research group collaborates with the Richmond Math-Science Investigators program and area high schools to broaden the pipeline of students from underrepresented groups entering college and pursuing degrees in the sciences.