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研究生: 劉亮廷
Liu, Liang-Ting
論文名稱: 利用電腦模擬芳香烴類分子之螢光吸收及放射光譜
Using computer to simulate aromatic hydrocarbons' Fluorescence spectroscopy
指導教授: 蔡明剛
Tsai, Ming-Kang
口試委員: 蔡明剛
Tsai, Ming-Kang
張鈞智
Chang, Chun-Chih
陳元璋
Chen, Yuan-Jang
口試日期: 2023/03/31
學位類別: 碩士
Master
系所名稱: 化學系
Department of Chemistry
論文出版年: 2023
畢業學年度: 111
語文別: 中文
論文頁數: 47
中文關鍵詞: 吸收光譜螢光光譜芳香烴含時密度泛函理論
英文關鍵詞: Fluorescence spectroscopy, Aromatic hydrocarbons, Time-dependent density functional theory
DOI URL: http://doi.org/10.6345/NTNU202300428
論文種類: 學術論文
相關次數: 點閱:102下載:0
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  • 中文摘要 i Abstract ii 目錄 iii 圖目錄 v 表目錄 vi 第一章 緒論 1 1-1 前言 1 1-2 螢光光譜法 2 1-2-1 螢光化合物、放光原理 2 1-3 研究目標 4 第二章 實驗概述 5 2-1 密度泛函理論 (density functional theory) 5 2-1-1 實際理論 6 2-2 含時密度泛函理論(time-dependent density functional theory) 9 2-3基底函數 12 2-4 計算方法 17 2-4-1 能量狀態 17 2-4-2 初始優化結構 18 2-4-3 振動頻率 18 2-4-4 溶劑效應 18 2-4-5 激發態計算 20 2-5 本篇計算方法 22 2-5-1 範例 22 第三章 實驗結果與討論 24 3-1 螢光分子條件 24 3-2 NTO分析 24 3-3 螢光分子分類 25 3-3-1 Aromatic Hydrocarbons with methyl 25 3-3-2 Aromatic Hydrocarbons with other functional group 30 3-3-3 Polycyclic Aromatic Hydrocarbons 34 3-3-4 Oligophenylenes 39 第四章 結論與未來展望 44 參考文獻 45 附錄 47 本篇計算實驗數據、吸收光譜圖以及NTO圖 47

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