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首页> 外文学位 >Vibrational spectra, theoretical calculations, and structures of cyclic silanes, 2,4,7-trioxa(3.3.0)octane and botryococcenes.
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Vibrational spectra, theoretical calculations, and structures of cyclic silanes, 2,4,7-trioxa(3.3.0)octane and botryococcenes.

机译：环状硅烷，2,4,7-三氧杂（3.3.0）辛烷和葡萄球菌的振动光谱，理论计算和结构。

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摘要

The vibrational spectra and structures of several cyclic silanes and a bicyclic molecule have been investigated with high-level ab initio and density function theory (DFT) calculations. In addition, the Raman spectra of botryococcene hydrocarbons have been studied to help with their identification.;Infrared and Raman spectra and ab initio and DFT calculations have been utilized to study 1,3-disilacyclopent-3-ene, 1,3-disilacyclopentane, 1-silacyclopent-3-ene, silacyclopentane and their derivatives. In each case the agreement between observed and calculated infrared and Raman spectra was very good.;Theoretical computations have also been used to calculate the potential energy surfaces (PES) for four cyclic silanes. The calculated ring-puckering potential energy functions of 1-silacyclopent-3-ene and 1,3-disilacyclopent-3-ene had barriers of 3.8 cm-1 and 0 cm-1, respectively, in good agreement with experimental results. The calculated results for and 1,3-disilacyclopentane predicted ring-twisting barriers of 2493 cm -1 (vs. 2110 cm-1 observed) and 1395 cm-1, respectively. The conformational energies for the bent forms were calculated to be 1467 cm-1 (vs. 1509 cm-1 observed) for the former and 878 cm-1 for the latter relative to the energy of the twist minima.;The vibrational assignments of 2,4,7-trioxa(3.3.0)octane have been made based on its infrared and Raman spectra and theoretical DFT calculations. The two ring-puckering motions (in-phase and out-of-phase) were observed in the Raman spectrum of the liquid at 249 and 205 cm-1 and these values correspond well to the DFT values of 247 and 198 cm-1. ab initio calculations were utilized to calculate the structures and conformational energies for the four energy minima and the barriers to interconversion and the data were utilized to generate a two-dimensional PES for the two ring-puckering motions.;The Raman and infrared spectra of liquid squalene, which is a building block molecule for the production of essential cellular molecules, have been collected and assigned using DFT calculations. This was helpful for analyzing the Raman spectra of botryococcus braunii. DFT calculations also assisted in understanding the Raman spectra of the botryococcenes. The spectral region from 1600-1700 cm-1 shows C=C stretching bands specific for botryococcenes, and this is of great value for identifying the specific molecules.
机译：通过高水平的从头算和密度泛函理论（DFT）计算，研究了几种环状硅烷和双环分子的振动光谱和结构。此外，还研究了Botryococcene烃的拉曼光谱，以帮助其鉴定。红外和拉曼光谱以及从头算和DFT计算已用于研究1,3-二硅环戊-3-烯，1,3-二硅环戊烷， 1-硅环戊-3-烯，硅环戊烷及其衍生物。在每种情况下，观察到的和计算出的红外光谱和拉曼光谱之间的一致性都非常好。理论计算也已用于计算四种环状硅烷的势能面（PES）。计算得出的1-silacyclopent-3-ene和1,3-disilacyclopent-3-ene的折皱势能函数的势垒分别为3.8 cm-1和0 cm-1，与实验结果吻合良好。和1,3-二硅环戊烷的计算结果预测的环捻势分别为2493 cm -1（与观察到的2110 cm-1相比）和1395 cm-1。相对于扭曲最小值的能量，弯曲形式的构象能量经计算为前者为1467 cm-1（相对于观察到的1509 cm-1），后者为878 cm-1。振动分配为2基于其红外光谱和拉曼光谱以及理论DFT计算，制备了4,7-三氧杂（3.3.0）辛烷。在液体的拉曼光谱中在249和205 cm-1处观察到两个环起皱运动（同相和异相），这些值与247和198 cm-1的DFT值很好地对应。通过从头算来计算四个能量极小值的结构和构象能量以及相互转换的障碍，并利用数据为两个环起皱运动生成二维PES。液体的拉曼光谱和红外光谱角鲨烯是生产必需细胞分子的基础分子，已通过DFT计算进行收集和分配。这有助于分析巴西葡萄球菌的拉曼光谱。 DFT计算还有助于理解葡萄球菌的拉曼光谱。从1600-1700 cm-1的光谱区域显示出对于葡萄球菌特有的C = C拉伸带，这对于鉴定特定分子具有重要价值。

著录项

  • 作者

    Chun, Hye Jin.;

  • 作者单位

    Texas A&M University.;

  • 授予单位 Texas A&M University.;
  • 学科 Physical chemistry.
  • 学位 Ph.D.
  • 年度 2014
  • 页码 125 p.
  • 总页数 125
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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