RUI: Beyond Electrostatics: Investigating the Contributions of Dispersion and Electron Transfer in Intermolecular Interactions

有了这个奖项，化学系的化学结构，动力学和机制（CSDM-A）计划是资助教授海伦O。Leung和Mark D.阿默斯特学院的马歇尔和他们的本科生研究人员研究分子之间力的基本性质。 这项研究的最终目标是更全面地了解分子间的相互作用，它们如何受到影响，以及它们如何影响分子之间的第一次相遇。 从事该项目的本科研究人员在活跃的物理化学实验室中获得重要的研究经验，作为他们文科和理科教育的一部分，并有机会在科学会议上展示他们的工作。 这提高了学生参与者的科学素养和敏锐的思想，为他们成为未来的科学家做好准备。分子间的相互作用通过分析使用傅里叶变换微波（FTMW）技术获得的旋转光谱进行了研究。两种类型的FTMW光谱仪（啁啾脉冲和Balle-Flygare）的可用性提供了关键的研究和教学优势，并提高了本科生对科学研究的参与。一系列的气相二聚体配合物的结构的测定，结合从头算量子化学计算，提供有关负责的力量的性质的信息。具体而言，质子酸和卤代乙烯之间形成的复合物揭示了分散体相互作用对分子间缔合的影响。激光烧蚀技术被用来产生含金属的配合物，其中电子转移预计将发挥作用，和羟基（OH）自由基的电子密度的分子间相互作用的影响进行了研究，使用涉及这种开壳物种的配合物。

With this award, the Chemical Structure, Dynamics and Mechanisms (CSDM-A) Program of the Division of Chemistry is funding Professors Helen O. Leung and Mark D. Marshall of Amherst College and their undergraduate student researchers to investigate the fundamental nature of the forces between molecules. The ultimate goal of this research is to develop more fully the understanding of intermolecular interactions, how they are affected by, and in turn how they affect the first encounters between molecules. The undergraduate researchers working on this project receive significant research experiences in an active physical chemistry laboratory as part of a their liberal arts and sciences education and are given the opportunity to present their work at scientific conferences. This raises the scientific literacy and sharpens the thoughts of student participants, preparing them as future scientists.Intermolecular interactions are investigated through the analysis of rotational spectra obtained using Fourier transform microwave (FTMW) techniques. The availability of two types of FTMW spectrometers (chirped pulse and Balle-Flygare) provides key research and pedagogic advantages as well as enhancing undergraduate participation in scientific research. The determination of the structures of a series of gas-phase dimeric complexes, in combination with ab initio quantum chemistry calculations, provides information regarding the nature of the forces responsible. Specifically, complexes formed between protic acids and haloethylenes reveal the effects of dispersion interactions on intermolecular association. The laser ablation technique is used to generate metal containing complexes in which electron transfer is expected to play a role, and effects of intermolecular interactions on the electron density of the hydroxyl (OH) radical are studied using complexes involving this open-shell species.