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首页> 外文学位 >The study of liquid solution and solid phase systems: I. Reactions and thermodynamics of alkyl halides. II. Structures and energetics of group 13-15 compounds.
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The study of liquid solution and solid phase systems: I. Reactions and thermodynamics of alkyl halides. II. Structures and energetics of group 13-15 compounds.

机译：液相和固相系统的研究：I.卤代烷的反应和热力学。二。 13-15组化合物的结构和能量。

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Electronic structure methods are very powerful in that insight into a wide variety of systems and diverse chemical phenomena may be gained by their application. The diversity of electronic structure methods is manifest in this thesis. A variety of methods are used to compute a number of different properties for a variety of systems in the gas, solution, and solid phases. In Part I of this thesis, electronic structure methods were employed to study the reactions and thermodynamics of alkyl halides. Initially, a methodology appropriate to study such reactions was developed by the optimization of a DFT method. Once a suitable level of theory was established, it was applied to allyl chloride identity nucleophilic substitution reactions to investigate the effects of solvation and methylation on the gas phase reactions. Then, the information gleaned from these studies was used to obtain high-quality estimates for the enthalpies of formation of a series of alkyl fluorides, which have proven difficult to obtain experimentally. In Part II of this thesis, electronic structure methods are employed to study compounds containing Group 13 and Group 15 elements. The first study in this section is an investigation of the effects on pi-bonding and negative hyperconjugation of a series of compounds as a function of the number of amino groups and the changing Group 13 element. The remaining studies are investigations to gain insight into gallium nitride compounds. A series of GaN rods formed by stacking cyclotrigallazane rings are studied, and a comparison of their energetics as well as geometric and electronic structures to isoelectronic GeC rods is performed. Then, an investigation of GaN sheets in several distinct conformations, formed by adding concentric cyclotrigallazane rings about a central ring is performed. The energetics and geometric and electronic structures for these sheets are compared to a number of isoelectronic species, including SiC, GeC, SiSi, and GeGe, and a correlation between the energetics of these sheets and those of the rods is proposed.
机译：电子结构方法的功能非常强大，可以深入了解各种系统，并通过应用获得各种化学现象。电子结构方法的多样性体现在本文中。多种方法用于计算气相，溶液和固相中各种系统的许多不同特性。在论文的第一部分中，采用电子结构方法研究了卤代烷的反应和热力学。最初，通过优化DFT方法开发了一种适合研究此类反应的方法。一旦建立了合适的理论水平，便将其应用于烯丙基氯身份亲核取代反应，以研究溶剂化和甲基化对气相反应的影响。然后，从这些研究中收集到的信息用于获得一系列烷基氟化物形成焓的高质量估算值，事实证明，这些氟化物很难通过实验获得。在本论文的第二部分中，采用电子结构方法研究了含有13和15族元素的化合物。本节中的第一项研究是研究一系列化合物对pi键和负超共轭作用的影响，该作用是氨基数目和13号族元素变化的函数。其余的研究是为了深入了解氮化镓化合物而进行的研究。研究了通过堆叠环三镓氮烷环形成的一系列GaN棒，并对它们的能级以及几何和电子结构与等电子GeC棒进行了比较。然后，对通过在中心环周围添加同心环三镓氮烷环而形成的几种不同构型的GaN片进行了研究。将这些薄板的能量学，几何和电子结构与多种等电子物质（包括SiC，GeC，SiSi和GeGe）进行了比较，并提出了这些薄板的能量与棒的能量之间的相关性。

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