NMR Relaxation Time Studies of Molecular Structure and Dynamics in Solution

Farrar教授得到了实验物理化学计划的资助，用于核磁共振(核磁共振)弛豫研究，以确定分子在溶液中的键距离、化学位移张量和四极耦合张量。具有三重轴对称性或更高对称性的分子体系的分子结构和动力学将作为pH、溶剂、浓度和温度的函数来研究。这些实验结果将与原子核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体核磁共振实验将补充溶液研究。对溶液中分子的核磁共振研究将允许确定与原子核附近的电子分布有关的性质，如键长和张量量。这些性质与固态和理论计算的比较将提供分子间相互作用对溶液中这些性质的影响的度量。

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.