含氮氧及硫等π系統全鍵式ZDO分子軌域計算

All Bond Model ZDO-MO Calculation of the π-Systems Including Nitrogen Oxygen and Sulphur

陳成(Cheng Chen) ； 李顯威(S. W. Li) ； 呂立仁(L. R. Leu) ； 鄭鍾芬(C. F. Cheng)

《化學》 68年3期 (1979/09) Pp. 45-55

https://doi.org/10.6623/chem.1979010

摘要

利用全鍵式(all bond model)ZDO-MO法(zero-differential overlap-molecular method)研究含氮、氧及硫等原子所組成芳香族物系。文中對所研究的分子，計算其π電子的第一游離能並討論其長區鍵結(long range bonding)之排斥作用，並藉排斥鍵次(repulsive bond order)進而預測該等分子的化學反應位向。所得資料與文獻上所發表的相對照。綜合所述，本計算法在電子分佈上，排斥鍵次對於反應位向的決定，簡單而重要；在能量上對於估算第一游離能的圓滿結果，更證實本計算法的成功。

並列摘要

Apply the all bond model ZDO-MO method to treat the aromatic systems which contain the atoms of nitrogen oxygen or sulphur. For the related molecules, we calculate the first ionization potentials of the π electron, discuss the repulsive effects of long range bonding, and predict the reactional orientations of them by their repulsive bond orders. All these results are matched well with the references. From the electron populational point of view of this method, the prediction of the reactional orientation by means of repulsive bond order is simple and important. From the energy viewpoints, the predictions of first ionization potentials are quite satisfactory. All the evidences proves that the computational method of this work is very successful.