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研究生: 鄭瑞玫
Cheng, Rui-Mei
論文名稱: 以NBO方法研究ClONO2分子內負超共軛現象:Cl原子的負超共軛存在與否?
Studies of Phenomenon of Negative hyperconjugation in the ClONO2Molecules by NBO Method:The Behavior of Cl Negative hyperconjugative?
指導教授: 王小萍
Wang, Shao-Pin
學位類別: 碩士
Master
系所名稱: 理學院 - 化學系碩士在職專班
Department of Chemistry (on the job class)
論文出版年: 2005
畢業學年度: 93
語文別: 中文
論文頁數: 114
中文關鍵詞: NBO方法負超共軛效應
外文關鍵詞: NBO Method, Negative hyperconjugative
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  •   在構型的研究領域中Weinhold 的naturl bond orbital ( NBO )理論一直被廣泛的應用。藉由 σ

     The Weinhold’s natutal bond orbital ( NBO ) has been widely and rapidly employed on
    conformational studies, especially for conformations that can be stabilized by σ

    摘 要 I ABSTRACT II 目 錄 III 表目錄 IV 圖目錄 V 重要的英文縮寫及其中文譯名 VI 第一章 緒論 1 第二章 理論背景 3 2-1.平流層裡的化學 3 2-1.1 平流層臭氧的行成 3 2-1.2 自由基 4 2-1.3 氮氧化物的催化循環 5 2-1.4 氯的催化循環 6 2-1.5 氯氟碳化物 8 2-1.6 冰硝酸粒子 9 2-2.負超共軛 10 2-2.1負超共軛之歷史回顧 11 2-2.2 以分子軌域的觀點來說明負超共軛現象 13 2-3.計算原理 14 2-3.1 分子軌域模型 15 2-3.2 基底 17 2-3.3 限定自洽場與非限定自洽場計算方法簡介 18 2-3.4 分析法 20 第三章 計算方法 24 3-1.座標的建立 24 3-2.之始計算 24 3-2.1採用的計算條件 24 3-2.2計算流程 24 3-2.3計算的指令 25 3-2.4 量子化學計算運用方法 25 3-3.量子化學運用基底 26 3-4.計算軟體 27 3-5.計算指令 28 第四章 結論與討論 29 4-1.(I)ClONO2之幾何最佳化結構 29 (II)最佳基底 29 (III)ClONO2及一系列取代基的原子編號 30 4-2.E(2)值分析 31 4-3.XONO2之取代基相關性質的比較 38 4-3.1 分子總能量 38 4-3.2 鍵長的比較 39 4-3.3 電荷的比較 39 4-3.4 X5的E(2)值的分析 41 第五章 結論 44 參 考 文 獻 99

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