Single conformation spectroscopy and dynamics of multichromophore networks

化学系的化学结构、动力学和机理(CSDM-A)项目获得这一奖项，资助普渡大学的Timothy Zwier教授和他的合作者研究微妙的分子间相互作用，这些相互作用影响大分子自身折叠的方式。Zwier教授和他的团队使用复杂的技术让这些分子进入气相，再加上极其灵敏的光谱方法，他们正在进行实验，以揭开这些分子在特定几何结构中保持单一构象的微妙作用力。待研究的分子包括多肽以及可能在电子材料中使用的分子。从这些研究中获得的知识将为理论和计算化学家提供基准，以测试新的计算方法准确预测导致特定构象的微妙分子间力的能力。该项目的一个独特元素是与许多合成和理论化学家以及中西部主要本科生机构的教职员工合作。Zwier教授和他的研究小组使用包括激光解吸(中性)和电喷雾电离(离子)在内的各种方法在气相中制作中性和带电形式的大分子构象柔性分子的低温样本。使用各种激光光谱方法来询问物种的光谱，这些方法能够分离单个构象的光谱。正在研究的特定物种包括：形成螺旋的多肽，形成平行和反平行β-折叠的多肽，参与形成缠结网络的富含谷氨酰胺或天冬酰胺的多肽，以及被认为在淀粉样纤维的形成中发挥作用的特定六肽。除了多肽，Zwier和他的团队还在研究分离的环芳烃(纳米环)的光谱，这些光谱被预测具有有趣的振动耦合。Zwier研究小组正在与从合成化学家到理论和计算化学家的各种研究人员合作。通过与许多来自小型文科学院的教职员工和本科生的合作，这项研究的影响大大扩大了，这些学院包括希望学院、卡拉马祖学院和威斯康星大学-奥克莱尔大学。

With this award, the Chemical Structure, Dynamics and Mechanisms (CSDM-A) Program of the Division of Chemistry is funding Professor Timothy Zwier of Purdue University and his collaborators to investigate the subtle intermolecular interactions that influence the ways in which large molecules fold up on themselves. Using sophisticated techniques to get these molecules into the gas phase, combined with exquisitely-sensitive spectroscopic methods, Professor Zwier and his group are doing experiments that will unravel the delicate forces that hold single conformations of these molecules in their specific geometries. Molecules to be studied include peptides as well as molecules that may find use in electronic materials. The knowledge obtained from these studies will provide theoretical and computational chemists with benchmarks for testing the ability of new computational methods to accurately predict the subtle intermolecular forces that give rise to particular conformations. A unique element in this project is the collaboration with a number of synthetic and theoretical chemists as well as with faculty and students at primarily undergraduate institutions in the Midwest.Professor Zwier and his research group make low-temperature samples of neutral and charged forms of large, conformationally-flexible molecules in the gas-phase using a variety of methods including laser-desorption (neutrals) and electro-spray ionization (ions). The species' spectra are interrogated using a variety of laser spectroscopic methods that are capable of separating the spectra of individual conformers. Specific species that are being examined include: peptides that form helices, peptides that form parallel and anti-parallel beta-sheets, glutamine- or asparagine-rich peptides that are involved in the formation of tangled networks, and specific hexapeptides that are believed to play a role in the formation of amyloid fibrils. In addition to the peptides, Zwier and his group are studying the spectra of isolated cycloparaphenylenes (nano-hoops) that are predicted to have interesting vibronic coupling. The Zwier research group is collaborating with a wide variety of researchers from synthetic chemists to theoretical and computational chemists. The impact of this research is significantly broadened through the collaboration with a number of faculty and undergraduate students from small liberal arts colleges, including Hope College, Kalamazoo College and the University of Wisconsin - Eau Claire.