金屬羰基錯化合物CNDO-MO之計算

The CNDO-MO Calculation of Metal Carbonyl Complexes

許經世(C. S. Hsu) ； 嚴虎台(H. T. Yin) ； 陳成(C. Chen)

《化學》 41卷1期 (1983/03) Pp. 30-37

https://doi.org/10.6623/chem.1983005

摘要

本文路用s－p－d分開型CNDO－MO近似法計算第一列過渡金屬羰基錯化合物（first trausition metal carlanyl complexes）Cr(CO)_6、Fe(CO)_5及Ni(CO)_4之分子軌域。我們得到以下結果:(一)分子游離能（ionization potevtial）接近實驗值。(二)標出的原子淨電荷密度（net charge deusity）與其^(13)C及^(17)O的NMR化學位移（Chemical shift）δ實驗值有正確之相關關係。(三)羰基鍵次（bond order）與其振動特性頻率實驗值有良好的綫性關係。(四)對Fe(CO)_5之計算結果而言，可成功地預測鐵原子Müssbaner IS值（isomer shift），並可分辨中軸（axial）及三轉面（equatorial）上羰基的不同性質。

並列摘要

The s-p-d separation model CNDO-MO method has been applied to calculate the metal carbonyl complexes, which including Cr(CO)_6, Fe(CO)_5 and Ni(CO)_4, We obtain the results as following. (a) Molecular ionization pontentials are closed to the observed values. (b) The atomic net charge densities of carbonyl groups are correctely correlated to the chemical shifts of ^(13)C and ^(17)O NMR. (c) There is a good linear relationship between the bond orders and vibrational characteristic frequencies. (d) For the Fe(CO)_5 molecule, both the Mossbauer isotope shift and different properties between axial and equatorial carbonyl groups, can be successfully predicted by the related electron population of this molecule.