NMR Relaxation Time Studies of Molecular Structure and Dynamics in Solution

Farrar教授得到了 核磁共振物理化学实验大纲 共振（NMR）弛豫研究以确定键距， 化学位移张量和四极耦合张量 溶液中的分子。 的分子结构和动力学 具有三重轴对称或更高轴对称的分子系统将 作为pH值、溶剂、浓度的函数进行研究， 温度 这些实验结果将与 化学位移张量和电化学位移张量的从头计算 核上的场梯度张量。 x射线和中子 衍射实验以及固态核磁共振实验 将补充解决方案研究。 %%% 溶液中分子的核磁共振研究 将允许确定诸如键的性质 长度，和张量，这是有关的 原子核附近的电子分布。 这些性能与固态和 理论计算将提供一个测量的影响， 分子间相互作用对溶液中这些性质的影响。

Professor Farrar is supported by a grant from the Experimental Physical Chemistry Program for nuclear magnetic resonance (NMR) relaxation studies to determine bond distances, chemical shift tensors, and quadrupole coupling tensors of molecules in solution. The molecular structure and dynamics of molecular systems with three-fold axis symmetry or higher will be studied as a function of pH, solvent, concentration, and temperature. These experimental results will be compared with ab initio calculations of chemical shift tensors and electric field gradient tensors at the nuclei. X-ray and neutron diffraction experiments as well as solid state NMR experiments will complement the solution studies. %%% Nuclear magnetic resonance studies of molecules in solution will allow the determination of properties such as bond lengths, and the tensor quantities which are related to the electron distribution in the immediate vicinity of the nucleus. The comparison of these properties with solid state and theoretical calculations will provide a measure of the effects of intermolecular interactions on these properties in solution.