A molecular balance for studying the non-covalent interactions of aromatic surfaces

用于研究芳香族表面非共价相互作用的分子天平

• 批准号: 0911616
• 负责人: Ken Shimizu
• 金额: $ 46万
• 依托单位: University South Carolina Research Foundation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2014-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0911616&HistoricalAwards=false
• 关键词: molecular; balance; studying; non; covalent

The goal of this project is to study the weak attractive forces between aromatic surfaces. A better understanding of these cohesive forces will allows chemists to design better pharmaceuticals, stronger material and more efficient catalysts. Despite their importance, current models are not able to accurately predict the strength of these interactions due to a lack of experimental data. The difficulty is that these interactions are very weak and are hard to measure accurately. The Shimizu group's solution is to use molecular balances to measure these interactions. The balances have two aromatic surfaces connected together by a hinge. When the hinge is closed, the surfaces are forced together, and when the hinge is open, the surfaces are forced apart. Therefore, the molecular balances are very sensitive to the magnitude of the attractive forces between the aromatic surfaces. Measuring the ratio of balances in the open and closed states provides a direct and accurate measure of the attractive forces. The group plans to synthesize balances with different aromatic surfaces and test them in a range of chemical environments in order to study systematically the factors that favor and disfavor aromatic-aromatic interactions. The broader scientific impact of this research will be improved predictive models for the rational design for pharmaceuticals, materials, and catalysts. Specifically, the data acquired in this project will be used in formulating and testing new computational models of aromatic-aromatic interactions. The boarder educational aims will be: 1) training of graduate and undergraduate student in interdisciplinary research, 2) K-12 outreach where the PI and graduate students give chemistry demonstrations at local elementary, middle, and high schools, 3) support of undergraduate research and 4) the development of a high school/undergraduate laboratory specifically based on the molecular balance research. This laboratory will be tested in our SCienceLab program, which brings a high school class to the University for a full day, hands-on laboratory.

该项目的目的是研究芳香族表面之间的弱吸引力。 对这些凝聚力的更好理解将使化学家能够设计更好的药物，更强的材料和更有效的催化剂。 尽管其重要性，但由于缺乏实验数据，当前模型无法准确预测这些相互作用的强度。 困难是这些相互作用非常薄弱，很难准确地测量。 Shimizu组的解决方案是使用分子平衡来测量这些相互作用。 平衡具有两个芳族表面，通过铰链连接在一起。 关闭铰链时，表面被迫在一起，并且铰链打开时，表面被迫分开。 因此，分子平衡对芳族表面之间的吸引力的大小非常敏感。 测量在开放状态和封闭状态下的平衡比提供了对吸引力的直接准确度量。该小组计划与不同的芳族表面合成平衡，并在一系列化学环境中对其进行测试，以系统地研究偏爱和不利于芳香芳烃相互作用的因素。 这项研究的更广泛的科学影响将改善用于药物，材料和催化剂的合理设计的预测模型。 具体而言，该项目中获取的数据将用于制定和测试芳族芳香相互作用的新计算模型。 寄宿生教育的目标是：1）培训跨学科研究的研究生和本科生，2）K-112宣传，PI和研究生在当地，初中和高中进行化学示范，3）支持本科研究和4）基于分子平衡的高中/下学实验室的发展。 该实验室将在我们的Sciencelab计划中进行测试，该计划将高中班带到大学全天，动手实验室。