以氫氟原子之間的距離以及鍵性軌域間相互作用能量E(2)來探討(EMI+BF4－)、(EMI+PF6－)、(BMI+BF4－)以及(BMI+PF6－)融鹽系統的氫鍵，發現陽離子H1產生最強的氫鍵，而不同於文獻上的報導，烷基鏈上的氫亦有氫鍵的產生。此研究的結果亦可對最近文獻上的相變化圖提出合理的說明及解釋。

改變imidazolium陽離子烷基鏈長度的研究中發現到，若陽離子的氮原子上並未以烷基鏈取代而是直接接氫(H6)，最主要的氫鍵是由H1以及H6競爭，當氫鍵是由H6所主導時，則其強度甚至於達到形成共價鍵的強度，或許可說明為何文獻上並無此些融鹽的報導。而當陽離子其氮上均用烷基鏈取代時，因為最主要的H1與陰離子形成氫鍵因而造成附近烷基鏈上的氫原子亦形成氫鍵，其最多至烷基鏈上的第二個碳上的氫。對於BF4－、PF6－與一系列imidazolium陽離子產生氫鍵的能力做比較時，由E(2)值的分析發現當陽離子上兩旁取代的烷基鏈長度至兩個碳以上時，產生氫鍵的能力為PF6－較強。

經由溶劑效應以及氣態的計算結果我們推測，有機溶劑benzene是藉由破壞(EMI+AlCl4－)融鹽系統其陰離子的結構而造成融鹽系統物理性質的改變。未曾於文獻看到相關於有機溶劑加入(EMI+BF4－)、(EMI+PF6－)、(BMI+BF4－)以及(BMI+PF6－)融鹽系統的報導，在此以溶劑效應的計算對其做簡單的探討，提供此數據供實驗者參考，而更深入的研究將於往後繼續探討之。

The H-bonding in four molten salts, (EMI+BF4－), (EMI+PF6－), (BMI+BF4－), (BMI+PF6－), were first examined by two criteria including the commonly used F…H distance and the orbital interaction energies, E(2). It is found the C(2)-H1 is the predominant H-donating site, which is consistent with related studies reported in literature. Our results, however, can be employed to account for the recent NMR studies on (EMI+BF4－), in which the relaxation times measured for both -carbons also revealed discontinuity as phase change occurred.

Further investigation performed on effects of alkyl groups (R and R’) on H-bonding has also been made. It is also found that the ring hydrogens, H6, attached to nitrogen is more favored than C(2)-H1 in formation of hydrogen bonding and hence would raise the glass transition temperature. Due to H-bonging between the fluorides and C(2)-H1, the alkyl’s hydrogen, the neighboring - and/or the -hydrogens on the alkyl chains would participate H-bonding depending on the length of the substituted R and R’ groups on the two ring nitrogen atoms, respectively. Therefore, the H-bonding network is more complicated than those found experimentally, which were in general carried out focused on H1. The relative capabilities in H-bonding formation of BF4－ and PF6－ anions cannot be distinctly determined in the current study, most likely resulted from the multiply-sited H-bonding network. As both R and R’ contain at least two carbons, however, PF6－ exhibits higher capability than BF4－ in formation of H-bonding with the same RR’I+ through analysis of the magnitudes of E(2).

Effects of benzene, a non-polar solvent, on (EMI+AlCl4－) has been thoroughly examined. The unexpected experimental observations can be ascribed to the orbital interactions between AlCl4－and benzene, which in return weaken the interaction between the counter ions. Analysis of solvation energies indicated that solvents with higher dielectric constants would increase the conductivity of the four above-stated salts as expected. The two protic solvents, ethanol and methanol, could lead to the same conclusion, which provide a research subject in due course.

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