Evolutionary algorithms and nuclear magnetic resonance of oriented molecules

IF 0.4 4区化学 Q4 CHEMISTRY, PHYSICAL

Concepts in Magnetic Resonance Part A Pub Date : 2018-04-29 DOI:10.1002/cmr.a.21415

E. Elliott Burnell, Cornelis A. de Lange, Ronald Y. Dong, W. Leo Meerts, Adrian C. J. Weber

引用次数: 4

Abstract

In this article, we discuss the progress achieved with the use of evolutionary algorithms for the analysis of ¹H Nuclear Magnetic Resonance spectra of solutes in orientationally ordered liquids. With these tools the analysis of extremely complex spectra that were hitherto impossible to solve has now become eminently feasible. We discuss applications to 2 molecules of special interest: (a) hexamethylbenzene, which is a text book example of steric hindrance between adjacent rotating methyl groups; and (b) cyclohexane which is the standard example of interconversion between various molecular conformations. New interesting physics is obtained in both cases.

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取向分子的进化算法与核磁共振

本文讨论了进化算法在定向有序液体中溶质1H核磁共振谱分析中的应用进展。有了这些工具，迄今为止不可能解决的极其复杂的光谱分析现在变得非常可行。我们讨论了两种特别感兴趣的分子的应用:(a)六甲基苯，它是相邻旋转甲基之间空间位阻的课本例子;(b)环己烷它是不同分子构象之间相互转化的标准例子。在这两种情况下都得到了新的有趣的物理现象。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Concepts in Magnetic Resonance Part A 物理-光谱学

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Concepts in Magnetic Resonance Part A brings together clinicians, chemists, and physicists involved in the application of magnetic resonance techniques. The journal welcomes contributions predominantly from the fields of magnetic resonance imaging (MRI), nuclear magnetic resonance (NMR), and electron paramagnetic resonance (EPR), but also encourages submissions relating to less common magnetic resonance imaging and analytical methods. Contributors come from academic, governmental, and clinical communities, to disseminate the latest important experimental results from medical, non-medical, and analytical magnetic resonance methods, as well as related computational and theoretical advances. Subject areas include (but are by no means limited to): -Fundamental advances in the understanding of magnetic resonance -Experimental results from magnetic resonance imaging (including MRI and its specialized applications) -Experimental results from magnetic resonance spectroscopy (including NMR, EPR, and their specialized applications) -Computational and theoretical support and prediction for experimental results -Focused reviews providing commentary and discussion on recent results and developments in topical areas of investigation -Reviews of magnetic resonance approaches with a tutorial or educational approach