对核磁共振弛豫和磁化率表示的见解

IF 2.4 3区 化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2025-03-01 Epub Date: 2024-12-27 DOI:10.1016/j.chemphys.2024.112583
R. Auccaise
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引用次数: 0

摘要

本研究通过对弛豫速率常数和磁化率定义的分析,指出了检测纵向磁化非指数弛豫效应的最可行方法。偶极-偶极相互作用被认为是同核或异核物质弛豫的主要来源。探讨了一些具有代表性的分子体系,如甘油(醇)、二丁基三乙基铵(三氟甲烷磺酰)亚胺(离子液体)和氟苯胺(氟)。考虑到这三种分子体系的一些物理和化学计量性质,并应用磁化率表示,可以得出结论:同核物质的偶极-偶极相互作用引起的弛豫效应优于异核物质。此外,同样的分析指出,在一定的频率范围内,异核物质的偶极-偶极相互作用是有利的,即使是同核物质也是如此。
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Insights into NMR relaxation and susceptibility representation
In this study, an analysis of the relaxation rate constant and the susceptibility definitions point out the most feasible setup to detect the non-exponential relaxation effects of longitudinal magnetization. The dipole–dipole interaction was considered the primary source of relaxation due to homonuclear or heteronuclear species. Some representative molecule systems were explored, such as Glycerol (alcohol), Butyltriethylammonium bis(Trifluoromethanesulfonyl)imide (ionic liquid), and Fluoroaniline (fluorines). Considering some physical and stoichiometric properties of these three molecule systems and applying the susceptibility representation, it can be concluded that the relaxation effects due to the dipole–dipole interaction of homonuclear species prevail against the heteronuclear species. Furthermore, the same analysis points out a range of frequency values in which the dipole–dipole interaction of heteronuclear species is favorable, even if the homonuclear one is available.
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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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