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題 名 | 脂肪族偶氮分子結構之研究 |
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作 者 | 陳培中; 黃炯家; | 書刊名 | 中正嶺學報 |
卷 期 | 22:2 1994.01[民83.01] |
頁 次 | 頁35-40 |
分類號 | 346.5 |
關鍵詞 | 脂肪族偶氮化合物; ab initio方法; 基本函數; Aliphatic azocompounds; Ab initio method; Basis set; |
語 文 | 中文(Chinese) |
中文摘要 | 本研究以ab initio方法進行4組脂肪族偶氮化合物(二亞氨,偶氮甲烷, 4氟偶氮甲烷,6氟偶氮甲烷)分子結構之計算,基本函數選擇為HF6.31G以求其 精確性。計算的結果顯示此類化合物分子之基本結構均近似。反式分子較順式分 子安定,但順式分子由於有電子排斥力使得其鍵角較大,而兩者間之能障約為 9kcal/mole至19kcal/mole。垂直激發態之能量亦可被求出,經與基態之能量比較 後則可提供我們吸收光譜之訊息。 |
英文摘要 | Ab initio calculation of the molecular structures of 4 aliphatic azocompounds has beendone which HF 6-31G basis set has been chosen. In result, they have similar structures andcan be compared with the experimental results. Trans molecules are more stable than the cismolecules, however the cis compounds have the higher bond angles than the trans ones because of the electron repulsion of the N,N atoms. The energy barrier between them are from9 kcal/mole to 19 kcal/mole. The vertical transition of the excited state energy and theground state energy can provide the information of the absorption spectroscopy. |
本系統中英文摘要資訊取自各篇刊載內容。