Experimental and Theoretical Investigation of Magnetic Resonance Properties of Spin1/2 Heavy-atom Nuclei

自旋1/2重原子核磁共振性质的实验和理论研究

• 批准号: 0956006
• 负责人: Cecil Dybowski
• 金额: $ 38.2万
• 依托单位: University of Delaware
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-05-15 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0956006&HistoricalAwards=false
• 关键词: Experimental; Theoretical; Investigation; Magnetic; Resonance

In this award, funded by the Chemical Measurement and Imaging Program of the Division of Chemistry, Professor Dybowski and his students from the University of Delaware will refine methods for calculation of NMR parameters of compounds of heavy metals such as lead, mercury, and thallium, all spin-½ nuclei using ZORA-DFT calculations on models that mimic the local environment of solid compounds, as well as measure these parameters for materials that represent various chemical environments. These heavy metals are essential to technologies as diverse as car batteries, semiconducting devices, and high-temperature superconductors, and the means to identify the chemical structure, such as NMR, provide information on them.An integral part of analysis with NMR is the use of sophisticated computational methods to infer the electronic structure (the basis of the chemistry), particularly from proton and carbon NMR spectra. The connection of the NMR spectroscopy of heavy metals such as lead, mercury, and thallium to the electronic state, although theoretically understood, is much less well developed. The proposed calculations require one to deal with large numbers of electrons and the electrons must be treated as relativistic particles - tasks that tax even the ability of modern computers. Graduate and postdoctoral students who work on these tasks will be developing the next stage of analysis with NMR spectroscopy, a skill that will allow them to widen the use of NMR spectroscopy to problems of materials science underlying much of modern technology.

在这个由化学系化学测量和成像项目资助的奖项中，Dybowski教授和他来自特拉华大学的学生将改进计算重金属化合物（如铅、汞和铊）的核磁共振参数的方法，所有自旋1 / 2核都使用ZORA-DFT计算模型来模拟固体化合物的局部环境，以及测量代表各种化学环境的材料的这些参数。这些重金属对汽车电池、半导体设备和高温超导体等各种技术都是必不可少的，而识别化学结构的手段，如核磁共振，提供了有关它们的信息。核磁共振分析的一个组成部分是使用复杂的计算方法来推断电子结构（化学的基础），特别是从质子和碳核磁共振光谱。重金属如铅、汞和铊的核磁共振光谱与电子态之间的联系，虽然在理论上是可以理解的，但发展得还不够好。所提出的计算方法需要处理大量的电子，而且电子必须被视为相对论性粒子——这些任务甚至对现代计算机的能力构成了挑战。从事这些任务的研究生和博士后学生将发展核磁共振光谱分析的下一阶段，这一技能将使他们能够扩大核磁共振光谱的使用范围，以解决许多现代技术基础的材料科学问题。

项目成果

A Combined NMR and DFT Study of Narrow Gap Semiconductors: The Case of PbTe

窄带隙半导体的 NMR 和 DFT 联合研究：PbTe 的案例

• DOI: 10.1021/jp3101877
• 发表时间: 2013
• 期刊: The Journal of Physical Chemistry C
• 作者: Taylor, Robert E.;Alkan, Fahri;Koumoulis, Dimitrios;Lake, Michael P.;King, Daniel;Dybowski, Cecil;Bouchard, Louis-S.
• 通讯作者: Bouchard, Louis-S.

A solid-state 199Hg NMR study of mercury halides

卤化汞的固态 199Hg NMR 研究

• DOI: 10.1016/j.molstruc.2010.12.013
• 发表时间: 2011
• 期刊: Journal of Molecular Structure
• 影响因子: 3.8
• 作者: Taylor, R.E.;Bai, Shi;Dybowski, C.
• 通讯作者: Dybowski, C.

Influence of Structure on the Spectroscopic Properties of the Polymorphs of Piroxicam

结构对吡罗昔康多晶型物光谱性质的影响

• DOI: 10.1021/jp1084444
• 发表时间: 2010
• 期刊: The Journal of Physical Chemistry B
• 作者: Liu, Wei;Wang, Wei David;Wang, Wei;Bai, Shi;Dybowski, Cecil
• 通讯作者: Dybowski, Cecil

127 I and 207 Pb Solid-State NMR Spectroscopy and Nuclear Spin Relaxation in PbI 2 : A Preliminary Study

127 I 和 207 Pb 固态核磁共振波谱和 PbI 2 中的核自旋弛豫：初步研究

• DOI: 10.1021/jp5023423
• 发表时间: 2014
• 期刊: The Journal of Physical Chemistry C
• 作者: Taylor, R. E.;Beckmann, Peter A.;Bai, Shi;Dybowski, C.
• 通讯作者: Dybowski, C.

Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of 199 Hg chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations

重核化学位移张量的计算：固体中 199 Hg 化学位移张量的 DFT/ZORA 研究，以及团簇尺寸和电子态近似的影响

• DOI: 10.1039/c4cp01682c
• 发表时间: 2014
• 期刊: Phys. Chem. Chem. Phys.
• 作者: Alkan, Fahri;Dybowski, C.
• 通讯作者: Dybowski, C.