根据溶液中2H T1 NMR弛豫数据确定二氢配体中电场梯度主成分的取向和内部运动

Orientations of the principal components of electric field gradients and internal motions in dihydrogen ligands from the 2H T1 NMR relaxation data in solution.

作者信息

Bakhmutov Vladimir I

机构信息

Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842-3012, USA.

出版信息

Magn Reson Chem. 2004 Jan;42(1):66-70. doi: 10.1002/mrc.1313.

DOI:10.1002/mrc.1313

PMID:14745819

Abstract

The deuterium spin-lattice relaxation times in (D2) ligands of W, Ru and Os complexes are reviewed and analyzed in terms of the fast internal (D2) motions: free rotation, librations and 180 degrees jumps. The analysis was performed using quadrupolar coupling constant (DQCC) parameters taken from the solid-state 2H NMR spectra and density function theory calculations. It is shown that the calculated DQCC values can be corrected for further use in interpretations of deuterium relaxation times for Ru and Os dihydrogen complexes. The resulting data led to a criterion for using the relaxation data to distinguish fast-spinning dihydrogen ligands. It is shown that the principal components of electric field gradient tensors at D in the dihydrogen ligands are oriented closer to M-D directions.

摘要

本文回顾并分析了W、Ru和Os配合物中（D2）配体的氘自旋-晶格弛豫时间，这些分析基于（D2）的快速内部运动：自由旋转、摆动和180度跳跃。分析使用了从固态2H NMR光谱和密度泛函理论计算中获取的四极耦合常数（DQCC）参数。结果表明，计算得到的DQCC值可进行校正，以便进一步用于解释Ru和Os二氢配合物的氘弛豫时间。所得数据得出了一个利用弛豫数据区分快速旋转二氢配体的标准。结果表明，二氢配体中D处电场梯度张量的主分量更靠近M-D方向。