Theoretical Descriptions of the CH Alkyl Stretch: A Probe of Molecular Structure

威斯康星大学的埃德温·L·西伯特得到了化学系化学理论、模型和计算方法计划的支持，以开发CH拉伸光谱区域的理论模型，以增强该官能团作为分子结构探测器的能力。PI和他的研究小组正在系统地研究一系列分子，以阐明局部环境如何影响CH伸展和剩余自由度之间的耦合。这些模型将电子结构理论与分子振动的量子处理相结合。他们与普渡大学的Zwier小组合作，后者提供的实验光谱使他们能够校准和改进他们的模型。从理论上理解CH振动及其与当地环境的相互作用将极大地增强该部分作为分子结构探测器的实用性，结果是CH光谱可用于使实验者能够获得从蛋白质-膜相互作用到固体表面碳氢化合物吸附等过程的新见解。国际和平研究所参与组织了戈登会议研讨会，将在这一研究领域工作的科学家聚集在一起；他还组织了下一个Telluride理论化学学院。

Edwin L. Sibert of the University of Wisconsin is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop theoretical models of the CH stretch spectral region in order to enhance the power of this functional group as a probe of molecular structure. The PI and his research group are systematically investigating a series of molecules in order to elucidate how local environment affects the couplings between the CH stretches and remaining degrees of freedom. The models combine electronic structure theory with quantum treatments of molecular vibrations. They collaborate with the Zwier group at Purdue who provide the experimental spectra that enable them to calibrate and improve their models.A theoretical understanding of the CH vibrations and their interactions with the local environment will greatly enhance the utility of this moiety as a probe of molecular structure, with the result that CH spectra can be used to enable experimentalist to gain new insights into processes ranging from protein-membrane interactions to hydrocarbon adsorption at solid surfaces. The PI is involved in organizing a Gordon conference workshop to bring together scientists working in this research area; he is also organizing the next Telluride School of Theoretical Chemistry.