AX_m(A=C,Si;X=H,F,Cl,Br,I;m≤4)的紫外光谱和生成热理论研究

Studies on spectra and formation heat of AX_m(A=C,Si;X=H,F,Cl,Br,I;m≤4) compounds

用MOPAC 7.0程序中的AM1方法全优化计算了58个标题化合物的稳定几何构型和电子结构.通过回归分析发现这些分子的紫外可见光谱与分子轨道能级?化合物的生成热与元素电负性和原子半径之间具有良好的线性关系.

The geometries of AX_m(A=C,Si;X=H,F,Cl,Br,I ;m≤4) molecules are optimized by means of AM1 method,respectively.The EHOMO,ELUMO and the standard molar heats of formation are obtained.I t is found that linear relationship between observed maximum wavelengths of absorptions and the energy differences of the frontier orbital is well.At the same time,the standard molar heats of formation of these compounds have a direct relat ionship with X/R^m.