本論文之研究依序回顧超共軛與負超共軛效應，這能使我們理解如何由實驗結果結合理論計算數據導出關於鍵結理論的兩個觀點。接著我們回顧軌域作用方法，其中在母體π-type軌域中由甲基所產生的超共軛效應，是由兩個效應互相競爭的結果 : 位於低能量的σCH所產生的不穩定效應及高能量σ*CH所產生的穩定效應。另一方面，在母體π-type軌域中由三氟甲基、羥基、胺基等具有孤對電子取代基所產生的超共軛效應，同樣也包含兩個互相競爭的效應 : 低能量的lp(F)所產生的不穩定效應及高能量σ*CF所產生的穩定效應。我們經由密度泛函理論計算結合自然鍵結軌域方法，得到的超共軛和負超共軛效應對軌域能量的影響，並提出的軌域作用方法。超共軛與負超共軛效應皆與母體取代位置的貢獻度有關，例如當我們引入取代基到母體中具有高碳貢獻度的位置時，取代基所產生的π效應越明顯。這些推論能有效並完整的解釋關於過去文獻中許多金屬銥（III）、鋁(III)放光材料的取代基修飾結果。最後我們總結軌域作用方法的優點，同時也能用來解釋(1)甲苯、苯酚、苯胺等苯類衍生物在UV吸收光譜中的紅移現象、(2)具有高親電性的乙烯衍生物能降低Diels Alder反應的活化能、(3)調整兩系列化合物的藥物活性 : 二苯二硫醚衍生物能抑制HIV病毒的活性及雙胍類衍生物能治療糖尿病患者。在未來展望方面，過去實驗室曾合成出一系列的新型紫外線吸收劑Tinuvin P衍生物，我們希望藉由本文的推論來分析Tinuvin P分子HOMO/LUMO軌域中碳貢獻度的大小，配合適當的取代基修飾，可以調整紫外光的吸收範圍，使其更符合商業需求。
本回顧研究整理出八項重點可以向科學界報導，節錄於英文摘要的CONCLUSION，其中包括(1)設計藍色放光材料；(2)三氟甲基是唯一只利用誘導效應來調整分子軌域的取代基；(3)多取代的金屬放光材料研究結果顯示取代基作用具有加乘性；(4) 本篇回顧研究結果可解釋幾乎所有文獻中的取代結果(如Gratzel,Nazeeruddin, De cola等科學家的研究結果)；(5) 解釋鹵化乙烯的光電子譜；(6)支持NBO方法處理過度金屬所使用的12電子定律(s2d10 hybrid)；(7) 氫鍵穩定離子液體中的陽離子 (正如氫鍵穩定DIBPH分子的LUMO軌域)；(8) 對理論化學家而言，NBO方法又多了一項優點，能夠用來解釋取代基的π效應。

The review on going from hyperconjugation (HC) to negative hyperconjugation (NHC) has first been made sequentially, which provides an understanding how experimental observations lead to the birth of new concepts concerning bonding theories. Subsequent reviews made on the road leading to the arrival of the orbital interaction approach, which rationalizes the HC effect due to substitution of a methyl group (CH3) on energy gap between π-type highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the parent molecule. The NHC effect of substitution with a trifluoromethyl (CF3) group on HOMO-LUMO energy gap can also be understood. Furthermore, both HC and NHC effects are content-dependent, i.e. the π-effect gets higher as either substituent is introduced at a substitution site contributing more to the parent’s MO. Finally, reviews on the validity of the orbital interaction approach have then been made: this approach can well explain variations of UV-vis spectroscopy due to methylation, as well as variations of electrophilicity of substituted ethylenes, employed in studying mechanisms of Diels alder reactions. Through knowing the orbital interaction approach derived by quantum mechanical studies, synthetic studies aiming at obtaining refined UV absorbing molecules or dye molecules used in dye-sensitized solar cells can be performed successfully in a less expensive and labor-saving way.

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