RUI: Molecular Topology Directed Molecular Assembly Using Crystalline Quasiracemates

固体材料的许多功能需要特定的分子选择性地相互作用。 分子之间的这种特定相互作用通常是由控制组分构建块的方向的强力和弱力的混合引起的。 虽然强相互作用已经获得了相当大的关注，但通过不太明确或弱接触产生不太可管理的基序的化学特征对整个分子识别过程也很重要。 分子形状就是这样一个特征。 这个项目由Kraig惠勒教授指导，由惠特沃思大学的一个本科生研究小组主持，通过使用分子形状的结构特征来创建对齐形成晶体的目标分子。 该研究的一个中心目标，由材料研究部内的固态和材料化学计划支持，是开发利用形成预定组件的组件的形状空间的不同材料系列。 这一基础研究可能为未来通过利用构建块的分子特性设计功能固体打开大门。 通过在合成，晶体生长，结构测定和视频辅助显微镜的本科研究培训的研究整合，学生将准备作为科学家在干领域的职业生涯。第2部分：技术概述解开分子识别的细节继续保持广泛的科学学科的强烈兴趣。 分子组织成能量有利的固体的方式通常与互补的静电非键合接触和最佳拟合方案有关。 这项研究由材料研究部内的固态和材料化学项目支持，重点是通过使用准分子方法构建双分子固体化合物来理解分子形状到分子识别过程的结构边界。 由已知的有机前体配制的手性结构单元将通过氨基酸、羧酰胺和萘基衍生物合成。 虽然对准外消旋体的研究已经发展成为一门成熟的科学，但组装准对映体对的细节仍然相对未知。 该提案探讨了如何通过电荷辅助的非键合接触和分子框架的尺寸增加来增加晶格稳定性，从而有效地允许quasienantiomeric组分的更大结构变化。 晶格能量计算结合晶体学，视频辅助热显微镜，和量热研究将被用来评估这些材料形成quasiracematic组件的能力。 该研究小组寻求系统地理解“isostructural”的定义，在quasirachloride形成的背景下，可能被证明是有用的探测负责分子recognization.This奖项的拓扑特征反映了NSF的法定使命，并已被认为是值得的支持，通过评估使用基金会的知识价值和更广泛的影响审查标准。

PART 1: NON-TECHNICAL SUMMARYMany functions of solid materials require particular molecules to selectively interact with each other. This specific interaction between molecules often arises from a blend of both strong and weak forces that control the orientation of the component building blocks. While strong interactions have achieved considerable attention, chemical features that produce less manageable motifs via less well defined or weak contacts are also important to the overall molecular recognition process. Molecular shape is one such feature. This program, directed by Professor Kraig Wheeler and anchored by a research team of undergraduate students at Whitworth University, creates target molecules that align to form crystals by using the structural feature of molecular shape. A central aim of the research, supported by the Solid State and Materials Chemistry program within the Division of Materials Research, is to develop diverse families of materials that exploit the shape space of components that form predetermined assemblies. This basic research may open the door for the future design of functional solids via exploiting molecular properties of the building blocks. Through integration of the research with undergraduate research training in synthesis, crystal growth, structure determination, and video-assisted microscopy, students will be prepared as scientists for careers in STEM fields. PART 2: TECHNICAL SUMMARYUntangling the details of molecular recognition continues to hold intense interest to a wide range of science disciplines. The manner in which molecules organize into energetically favorable solids often relates to complementary electrostatic non-bonded contacts and best-fit scenarios. This research, supported by the Solid State and Materials Chemistry program within the Division of Materials Research, focuses on understanding structural boundaries of molecular shape to the molecular recognition process by using the quasiracemate approach for constructing bimolecular solid compounds. Chiral building blocks formulated from known organic precursors will be synthesized via amino acid, carboxylamide, and naphthyl derivatives. While the study of quasiracemic materials has now progressed to an established science, the intimate details of assembling pairs of quasienantiomers remains relatively unknown. This proposal explores how increasing crystal lattice stabilization via charge-assisted non-bonded contacts and an increased size of molecular framework effectively allows for greater structural variation of the quasienantiomeric components. Lattice energy calculations combined with crystallographic, video-assisted thermomicroscopy, and calorimetric studies will be used to assess the ability of these materials to form quasiracemic assemblies. The research group seeks a systematic understanding of the definition of "isostructural" in the context of quasiracemate formation that may prove useful for probing the topological features responsible for molecular recognition.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.