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研究生:陳彥宏
論文名稱:含Tp配位基的釕金屬錯合物一序列反應理論計算之研究
論文名稱(外文):Computational Studies on Ruthenium Complexes Containing a Tp Ligand
指導教授:羅義興教授
指導教授(外文):Yih-Hsing, Lo, Ph.D
學位類別:碩士
校院名稱:臺北市立大學
系所名稱:應用物理暨化學系化學組碩士班
學門:自然科學學門
學類:其他自然科學學類
論文種類:學術論文
論文出版年:2014
畢業學年度:102
語文別:中文
論文頁數:75
中文關鍵詞:釕金屬錯合物Tp配位基理論計算亞乙烯基
外文關鍵詞:ruthenium complexTp ligandTheoretical calculationvinylidene
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  • 被引用被引用:0
  • 點閱點閱:114
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  • 下載下載:1
  • 收藏至我的研究室書目清單書目收藏:0
我希望利用理論計算的方式來尋找需要的資料與證據,驗證實驗上無法解釋或者是反應的趨向,而我想要研究釕金屬錯合物,選擇三個錯合物:Tp(PPh3)(NH=CPh2)RuCl(1)、Tp(PPh3)(N≡CCH3)RuCl(3)、Tp(PPh3)(N≡CPh)RuCl(5),當作我主要的研究對象。
經過不同的計算組合使用之後,選擇B3LYP/GenECP的計算組合當作我主要的計算方式,並把計算之結果整理後,分析錯合物的反應能量變化、HOMO軌域、LUMO軌域,後來透過HOMO軌域、LUMO軌域解釋為什麼相似的腈基錯合物有著不同的實驗結果。

I want to explain out experiments with computational calculation, so i chose Tp(PPh3)(NH=CPh2)RuCl(1)、Tp(PPh3)(N≡CCH3)RuCl(3)、Tp(PPh3)(N≡CPh)RuCl(5) to be my study. By testing the calculation method , i decide B3LYP/GenECP to be the principal method in my study. Finally, i use the LUMO &; HOMO orbital to explain why is different result of two reactions between complex (3) and complex (5).
目錄..................................................I
附圖目錄..............................................II
附表目錄..............................................IV
錯合物索引.............................................V
第壹章 緒論............................................1
§ 1-1.使用之工具軟體....................................2
§ 1-2.計算方法.........................................3
§ 1-3.理論計算基底與介紹.................................6
§ 1-4.實驗動機.........................................9
第貳章 計算方法的選擇...................................11
第參章 關於Tp(PPh3)(NH=CPh2)RuCl 理論計算...............19
§3-1.合成方法與反應機構.................................19
§3-2.結構優化與分子軌域圖...............................21
§3-3.能量變化圖.......................................33
第肆章 關於Tp(PPh3)(N≡CCH3)RuCl 理論計算................35
§4-1.合成方法與反應機構.................................35
§4-2.結構優化與分子軌域圖...............................36
§4-3.能量變化圖.......................................43
第伍章 關於Tp(PPh3)(N≡CPh)RuCl 理論計算.................45
§5-1.反應機構.........................................45
§5-2.結構優化與分子軌域圖. ..............................46
§5-3.能量變化圖........................................52
第陸章 配位基的比較.....................................53
第柒章 未做完之理論計算..................................56
第捌章 結論............................................59
第玖章 參考文獻........................................61
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