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

职业：无机分子、其低聚物和扩展固体中键合偏好之间关系的理论研究 - 重点关注金属卤化物。

• 批准号: 1056430
• 负责人: Kelling Donald
• 金额: $ 58.86万
• 依托单位: University of Richmond
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-03-01 至 2018-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1056430&HistoricalAwards=false
• 关键词: CAREER; Theoretical; Studies; Relationships; between

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.

里士满大学的凯林·唐纳德获得了化学部理论、模型和计算化学项目颁发的职业奖，该奖项旨在寻求对分子(以金属卤化物为选择的体系)中的成键偏好与低聚物和扩展固体中的结构偏好之间的关系的基本理解。首要目标是阐明分子是如何携带数据的，这些数据使他们能够以惊人的精度决定其延伸固体的结构类型偏好。主族金属和d-块金属的二卤化物和三卤化物以及氢化物是该项目的首选体系。这一基础研究得到了金属卤化物卤素成键的应用研究和一个联合理论-合成项目的支持，该项目针对的是一类新型的夹心配合物，其弯曲趋势类似于在第二族金属二卤化物中观察到的弯曲模式。即使是最简单的晶体固体，根据其化学成分的知识来预测其结构也是理论化学的一个巨大挑战。这项研究计划是在本科生充分参与研究工作的所有层面(从概念到出版)的情况下完成的。唐纳德研究小组与里士满数学-科学调查员计划和地区高中合作，扩大来自代表性不足群体的学生进入大学攻读科学学位的渠道。