偶氮苯分子結構之理論研究

A Theoretical Study of the Molecular Structure of Azobenzenes

陳培中(P. C. Chen) ； 黃炯家(C. C. Huang)

《化學》 51卷2期 (1993/06) Pp. 133-138

https://doi.org/10.6623/chem.1993015

摘要

順、反式偶氮苯分子之結構可以ab initio之立論計算而得。計算的方法為選擇四種基本函數(HF/STO-3G、3-21G、4-31G、6-31G)，進行幾何優旋以求得最佳的鍵長及鍵角等參數。此四種基本函數所得的結果顯示均能與實驗值吻合，而對大分子STO-3G即能得到甚佳的結果，因此建議選擇此基本函數即可。順式分子之計算顯示其為近似平面結構，反式分子則為非平面分子。所得之順、反式分子之能量差亦證實了順式分子較反式分子穩定。從分子之電荷分佈情形可提供我們對此分子之衍生物，例如加入給電子基或的電子基之電子傳遞方面之研究。

並列摘要

Ab initio calculation of trans- and cis- awbenzene was studied. Through the choice of the base functions, the geometry optimization, the bond lengths and angles were obtained. The results are comparable with the experimental results and it is suggested the STO-3G base function is good for the large molecules. For the transawbene, it has the periplanar structure: while the cisazobenzene is the nonplanar structure. It is also found that the transazobenzene is more stable than the cisawbenzene. The information of the total atomic charges provied us a resource to understand the electron transfer of the derivatives of the azobenzenes.