Molecular structure extracted from residual dipolar couplings: diphenylmethane dissolved in a nematic liquid crystal.
Molecular structure extracted from residual dipolar couplings: diphenylmethane dissolved in a nematic liquid crystal.
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从残余偶极耦合中提取的分子结构：溶解在向列液晶中的二苯甲烷。
DOI：
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发表时间：
2005
影响因子：
4.4
通讯作者：
A. Maliniak
中科院分区：
文献类型：
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作者：
Johan Thaning;Baltzar Stevensson;A. Maliniak
本文描述了一种分析二苯甲烷（DPM）在向列相液晶中残留1H-1H偶极偶联（RDCs）的方法。化学。[j].物理学报，2003,17(5):555 - 557。本文利用基于分子场理论的加性势（AP）模型，从rdc中提取了DPM的构象分布函数。AP方法是一种强大的、经常使用的分析液晶核磁共振（NMR）参数的工具。然而，它需要先验地了解扭转势的功能形式，即使对于简单的分子，如DPM，也很难确定。在这里，我们使用我们的APME过程来分析同一组rdc，这是一个基于AP方法和最大熵理论的混合模型。APME方法不需要对扭转势的函数形式作任何假设，与ME方法不同，它适用于弱有序系统。在本研究报告的调查中，APME分析的结果与AP解释的结果很好地吻合，而ME方法在提取DPM的构象分布函数方面基本上失败。
This paper describes an analysis of 1H-1H residual dipolar couplings (RDCs) in diphenylmethane (DPM) dissolved in a nematic liquid crystal, reported by Celebre et al. [J. Chem. Phys. 118, 6417 (2003)]. In that article, the conformational distribution function for DPM was extracted from the RDCs, using the additive potential (AP) model which is based on the molecular-field theory. The AP approach is a powerful, and frequently used, tool for analysis of the nuclear-magnetic-resonance (NMR) parameters in liquid crystals. It requires, however, a priori knowledge of the functional form of the torsional potential, which may even for a simple molecule, such as DPM, be complicated to determine. Here, we analyze the same set of the RDCs using our APME procedure, which is a hybrid model based on the AP approach and maximum entropy (ME) theory. The APME procedure does not require any assumptions about the functional form of the torsional potential and, in contrast with the ME method, is applicable to weakly ordered systems. In the investigation reported in the present study, the results from the APME analysis are in good agreement with the AP interpretation, whereas the ME approach essentially fails in the extraction of the conformational distribution function for DPM.
影响因子：
2.2
作者：
Losonczi, JA;Andrec, M;Prestegard, JH
通讯作者：
Prestegard, JH