NMR Relaxation Time Studies of Molecular Structure and Dynamics in Solution

Farrar教授获得了实验物理化学计划的资助，用于核磁共振（NMR）弛豫研究，以确定溶液中分子的键距、化学位移张量和四极耦合张量。具有三重对称轴或更高对称轴的分子系统的分子结构和动力学将作为pH、溶剂、浓度和温度的函数进行研究。这些实验结果将与原子核的化学位移张量和电场梯度张量的从头计算进行比较。x射线和中子衍射实验以及固态核磁共振实验将补充溶液研究。对溶液中的分子进行核磁共振研究，可以确定键长等性质，以及与原子核附近的电子分布有关的张量。这些性质与固态和理论计算的比较将提供溶液中分子间相互作用对这些性质的影响的测量。

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.