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首页> 外文学位 >Computational Study of Substituent Effects on Organometallic and Inorganic Compounds: A Novel Class of Paramagnetic Chemical Exchange Saturation Transfer Agents, and Cyclic Phosphazenes.
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Computational Study of Substituent Effects on Organometallic and Inorganic Compounds: A Novel Class of Paramagnetic Chemical Exchange Saturation Transfer Agents, and Cyclic Phosphazenes.

机译：取代基对有机金属和无机化合物的影响的计算研究：一类新型的顺磁性化学交换饱和转移剂和环状磷酸酯。

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摘要

Organometallic and inorganic complexes have generated many opportunities and challenges for a variety of applications including medicine and materials. We intend to present a computational study of the effect of chemical modifications to novel classes of organometallic compounds. Specifically, we will investigate Magnetic Resonance Imaging (MRI) agents and a set of novel polyphosphazenes through electronic structure computational techniques. We will investigate the MRI imaging agent metal-water bonding complexes, along with the mechanism of water exchange. Also, through a series of similar quantum mechanical calculations we will investigate the complexes structure, transition states, interactions, and elucidate the formation mechanisms of polyphosphazenes.;In the first study we will investigate MRI contrast agents, which have the purpose of increasing the sensitivity of MRI experiments. These complexes usually consist of a paramagnetic metal center, such as Gadolinium (Gd), or Europium (Eu) bound to a ligand to enhance contrast and reduce toxicity. Ligands also introduce some properties that the metal alone would not have, which may be tuned to enhance MRI contrast agents. We will investigate properties which we hypothesize influence MRI contrast, and increase our understanding of the mechanism to better enable rational design of novel agents. Using Quantum Mechanics (QM) we will be able to elucidate the electronic effects on the bound water oxygen by varying ligands substituents. We will also be able to predict the NMR of the metal bound oxygen and it corresponding protons. This will give us a theoretical base prediction for the complexes. With this quantum mechanical information we can move on to investigating other effects on the observed contrast signal, such as bulk solvent, and rotational effects.;In the second study, we will investigate cyclic polyphosphazenes which have several applications to areas of biomedical research, as well as uses in material science. Scientist may take advantage of unique substitution patterns, to create novel compounds and materials, similar to the plethora of benzene derivatives. Specifically, we will investigate chemical modifications to a group of cyclic phosphazenes. We will attempt to understand the mechanism of forming the compounds, and general reactivity. Using QM electronic structure calculations similar to one employed to investigate MRI contrast agents, we will deduce the lowest energy structure and therefore general reactivity for various phosphazene derivatives. We will then combine the data to formulate a potential reaction path. These investigations will contribute to better understanding of general structure and function of organometallic and inorganic systems.
机译：有机金属和无机配合物为包括药物和材料在内的各种应用带来了许多机遇和挑战。我们打算提出对新型有机金属化合物化学修饰作用的计算研究。具体而言，我们将通过电子结构计算技术研究磁共振成像（MRI）试剂和一组新型的聚磷腈。我们将研究MRI成像剂的金属-水结合复合物，以及水交换的机理。另外，通过一系列类似的量子力学计算，我们将研究复合物的结构，过渡态，相互作用并阐明聚磷腈的形成机理。在第一个研究中，我们将研究MRI造影剂，其目的是提高灵敏度。 MRI实验。这些络合物通常由顺磁性金属中心组成，例如与配体结合的enhance（Gd）或Euro（Eu）以增强对比度并降低毒性。配体还引入了一些金属本身不具备的特性，可以调整这些特性以增强MRI造影剂。我们将研究假设会影响MRI对比的特性，并加深对机理的了解，以更好地合理设计新型药物。使用量子力学（QM），我们将能够通过改变配体取代基来阐明对结合的水氧的电子效应。我们还将能够预测金属结合的氧及其对应的质子的NMR。这将为我们提供配合物的理论基础预测。借助这一量子力学信息，我们可以继续研究对观察到的对比度信号的其他影响，例如本体溶剂和旋转效应。在第二项研究中，我们将研究在生物医学研究领域具有多种应用的环状聚磷腈，以及在材料科学中的用途。科学家可能会利用独特的取代方式来创造新颖的化合物和材料，类似于大量的苯衍生物。具体来说，我们将研究对一组环磷腈的化学修饰。我们将尝试了解形成化合物的机理以及一般的反应性。使用类似于研究MRI造影剂的QM电子结构计算方法，我们将推导出最低的能量结构，从而得出各种磷腈衍生物的一般反应性。然后，我们将结合数据以制定潜在的反应路径。这些研究将有助于更好地理解有机金属和无机系统的一般结构和功能。

著录项

  • 作者

    Miller, Whelton A., III.;

  • 作者单位

    University of the Sciences in Philadelphia.;

  • 授予单位 University of the Sciences in Philadelphia.;
  • 学科 Chemistry Inorganic.;Computer Science.;Chemistry Physical.
  • 学位 Ph.D.
  • 年度 2012
  • 页码 275 p.
  • 总页数 275
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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