多巴胺Co(II)复合物的C-13磁弛豫率和H-1和C-13顺磁位移

M. Monduzzi , A. Lai , G. Saba , M. Casu , G. Crisponi
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引用次数: 5

摘要

研究了水溶液中Co(II)-多巴胺复合物中不成对自旋分布的重要性。通过对H-1和C-13各向同性位移的分析,以及对多巴胺自由基的INDO M.O.计算,证明了自旋密度普遍存在的σ型离域机制,即使π电子的贡献不能完全排除。自旋-晶格弛豫速率的分析揭示了配体中心偶极相互作用的重要性。在修正的Solomon-Bloembergen方程中引入INDO方法计算的自旋密度,可以估计配合物的相关时间,该相关时间可以与电子弛豫时间相识别。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
C-13 magnetic relaxation rates and H-1 and C-13 paramagnetic shifts of Co(II) complex of dopamine

The importance of unpaired spin distribution in the Co(II)-Dopamine complex in aqueous solution, was investigated. From the analysis of the H-1 and C-13 isotropic shifts and with the aid of an INDO M.O. calculation on a dopamine radical a prevalent σ-type delocalization mechanism of the spin density was evidentiated, even if a contribution from π-electrons cannot be completely excluded.

The analysis of the spin-lattice relaxation rates revealed the importance of ligand-centered dipolar interactions. The introduction of the spin densities, calculated from the INDO method, in the modified Solomon-Bloembergen equation, allowed to estimate the correlation time of the complex which can be identified with the electronic relaxation time.

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