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

本项目的目标是研究芳香族表面之间的弱吸引力。 更好地理解这些凝聚力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。 尽管它们很重要，但由于缺乏实验数据，目前的模型无法准确预测这些相互作用的强度。 困难在于，这些相互作用非常微弱，很难精确测量。 Shimizu小组的解决方案是使用分子天平来测量这些相互作用。 天平具有通过铰链连接在一起的两个芳香表面。 当铰链关闭时，表面被迫在一起，当铰链打开时，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。 测量天平在打开和关闭状态下的比率提供了对吸引力的直接和准确的测量。该小组计划合成具有不同芳香族表面的平衡物，并在一系列化学环境中对其进行测试，以系统地研究有利于和不利于芳香族-芳香族相互作用的因素。 这项研究的更广泛的科学影响将是改善药物，材料和催化剂的合理设计的预测模型。 具体来说，在这个项目中获得的数据将用于制定和测试新的计算模型的芳香族-芳香族相互作用。 寄宿生的教育目标将是：1）研究生和本科生跨学科研究的培训，2）K-12外展，PI和研究生在当地小学，初中和高中进行化学演示，3）支持本科生研究和4）专门基于分子平衡研究的高中/本科生实验室的发展。 这个实验室将在我们的科学实验室计划中进行测试，该计划将高中班级带到大学进行一整天的动手实验室。

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.