LEAPS-MPS: CAS: Rotational Dynamics of Perfluorinated Carboxylic Acid in the Presence of Helical Chirality

这项LEAPS-MPS项目由化学系资助，以支持拉马尔大学的Twagirayezu教授和他的团队研究长链含氟化合物的空间分子排列对其化学性质的影响。含氟化合物是一种功能性的人造化学物质，在释放到环境中后，由于分子变形而呈现螺旋卷曲。准确分析螺旋绕组是一项极具挑战性的工作，需要高度灵敏和精确的测量工具。这项研究通过实验研究和计算化学来解决这一挑战，以确定含氟化合物中螺旋卷曲的确切性质。这一结果将为研究手性分子的动力学提供依据。该研究计划将促进德克萨斯州东南部社区中代表不足的人群中的大学生和高中生参与研究。LEAPS-MPS奖支持全氟化合物及其手性靶向络合物的构象研究。所选择的化合物，即全氟辛酸，是由于分子变形而表现出瞬时螺旋手性的人造污染物。然而，对手性体系的准确分析需要快速、高灵敏和精确的测量工具。本研究项目利用量子化学计算和分子旋转光谱的最新进展，(I)确定全氟化合物的旋转特征，(Ii)解码隐藏在观察到的旋转特征中的动力学信息，(Iii)提供有助于开发新的分析工具来快速测量手性全氟化合物的见解。该奖项还支持启动SEED计划，以吸引和鼓励德克萨斯州东南部社区中代表性较低人群的大学生和高中生参与研究。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

This LEAPS-MPS project is funded by the Division of Chemistry to support Professor Twagirayezu and his group at Lamar University to study the effects of spatial molecular arrangement of long-chain fluorinated compounds on their chemical nature. Fluorinated compounds are functional human-made chemicals that, after release into the environment, exhibit helical coiling due to molecular deformation. Accurate analysis of helical coiling is extremely challenging and demands highly sensitive and precise measurement tools. The research addresses this challenge through experimental investigation and computational chemistry to determine the exact nature of helical coiling in fluorinated compounds. The results will provide insights that could be used for studying the dynamics of chiral molecules. The research program will promote research participation of college and high-school students from the underrepresented populations in the Southeast Texas Community. This LEAPS-MPS award supports research on conformational studies of perfluorinated compounds and their chiral-targeted complexes. The selected compounds, i.e., perfluorooctanoic acids, are human-made pollutants exhibiting transient helical chirality due to molecular deformation. However, the accurate analysis of chiral systems requires fast, highly-sensitive, and precise measurement tools. This research project takes advantage of recent advances in quantum chemical calculations and molecular rotational spectroscopy to (i) determine the rotational signatures of perfluorinated compounds, (ii) decode dynamical information hidden in the observed rotational features, (iii) provide insights that facilitate the development of new analytical tools for fast measurements of chiral perfluorinated compounds. This award also supports the initiation of the SEED program to engage and encourage research participation of college and high-school students from the underrepresented populations in the Southeast Texas Community.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.