Nghiên cứu lí thuyết sự tạo sản phẩm OH•, NH2•, HCN, H2O, CS và HNO từ phản ứng của axit fulminic với gốc mercapto (HCNO+HS•)

Abstract

The mechanism for the reaction of the HS radical with fulminic acid (HCNO) to gain OH^·, NH₂^·, HCN, H₂O, CS and HNO has been investigated at the B3LYP/6-311++G(3df,2p) level of theory. The potential energy surface (PES) for this system shows that there are eight different product pathways: PR1 (SCO +NH₂^·), PR2 (HSCN + OH^·), PR3 (SCN^· + H₂O), PR4 (CS + NHOH^·), PR5 (SCNH + OH^·), PR6 (HCS^· + HNO), PR7 (CS + NH₂O^·) and PR8 (HCN + HSO^·). The results indicate that PR2 (HSCN + OH^·), PR3 (SCN^· + H₂O) are the major product channels with minor contributions from PR4 (CS + NHOH^·), PR5 (SCNH + OH^·), and PR8 (HCN + HSO^·) whereas the other channels for PR1 (SCO +NH₂^·), PR6 (HCS^· + HNO), PR7 (CS + NH₂O^·) are less favorable.

Keywords: Reaction mechanism, HS^· radical, forming OH^·, fulminic acid HCNO, potential energy surface (PES).