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題名 | 溶液態互變異構偶/複合體的計算研究=Calculation Study of Tautomeric Dimer/Complex in Solution Phase |
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作者姓名(中文) | 洪發財; | 書刊名 | 化學 |
卷期 | 55:4 1997.12[民86.12] |
頁次 | 頁95-104 |
專輯 | 溶液態光物理化學 |
分類號 | 346.01 |
關鍵詞 | 互變異構偶/複合體; 溶解自由能; 共軛雙氫鍵; Tautomeric Dimer/Complesx; Solvation free-energy calculation; Conjugated dual hydrogen-bonding; |
語文 | 中文(Chinese) |
中文摘要 | 藉由初始分子軌域計算方法(ab initio molecular calculation)研究2-pyridone ,(PD) 與 2-hydroxy pyridine, (HP) 的偶合體 (dimer), 及 PD/HP 的複合體 (complex) 經由共軛雙氫鍵 (conjugated dual hydrogenbonding, CDHB) 促成的互變異構平衡 (tautomeric equilibria) 。 這些結果可結合半經驗的溶解自由能 (solvation free energy) 計算,可合理地預測在氣態及液態的相對自由能,與存在於 PD、HP 單體及其偶合 體複合體的互變異平衡現象。這些結果也指出雙氫鍵強度,藉由 CDHB 影響 PD、HP 的電子 形狀,產生額外的穩定能量;進一步計算顯示 PD、HP 與其他分子所形成的雙氫鍵複合體, 會調整互變異構平衡。 |
英文摘要 | Tautomeric equilibria of 2-pyridone (PD) and 2-hydroxypyridine (HP) dimer as well as PD/HP complex mediated by the conjugated dual hydrogen-bonding (CDHB) formation have been studied by ab initio molecular orbital calculation. The result in combination with the semi-empirical solvation free-energy calculation reasonably predicts the relative free energy and consequently the tautomeric equilibria between PD, HP their corresponding dimers and PD/HP complex in gas phase as well as in solution phase. The results also indicate that the strength of dual hydrogen bonding resonantly affect the PD and HP electronic structures upon CDHB formation, resulting in an additional stabilization energy. Further calculation shows that the tautomeric equilibria can be fine tuned by the formation of a hydrogen-bonding complex with guest molecules possessing bifunctional hydrogen bonds. |
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