Computational study on conformational features of protonated 5h,7h-dibenzo[b,g][1,5]dithiocin oxides by ab initio mocalculations

摘要

The ab initio mo calculations with HF/6-31AG~* basis set were performed in the nutral 5H,7H-dibenzo[b,g][1,5]dithiocin 12-oxide (1),the mono=protonated (1-H~+)and the di-protonated (1-2H~+) sulfoxides.The calculations indicated that the protonation is very important process for the 1,5-oxygen shift and the oxygne atom approaches to another sulfur by protonatin.The inside oxygen conformation (the TB_i or the BB_i)is intermediate in 1-2H~+-BB_b,and the outside oxygen onformation (the TB_0)or the BB_0)is the most probable conformation to form the sulfurane intermediate in 1-2h~+-BB_0 and 2-2H~+-BB_0,respectively.