Using conceptual DFT descriptors to predict the chemical reactivity of molecules – Fukui functions

這部影片會介紹ADF模組中Fukui Function的原理及應用,影片中會計算兩種化合物的Fukui function,並預測分子的反應性,片長約13分鐘。

00:00:13 Short introduction of Conceptual Density Function Theory descriptor and Fukui function
00:02:23 Model and parameters setup – case 1
00:03:34 Display the value of the Fukui function by AMSview
00:05:03 Characterize the nucleophilicity of atomic sites
00:08:45 Use the Fukui function and “dual descriptor” to predict reactivity of benzyl chloride – case 2