Nghiên cứu lý thuyết sự tạo sản phẩm H, H 2 , H 2 S và NO từ phản ứng của axit fulminic với gốc mercapto (HCNO+HS)

The potential energy surface (PES) related to the reaction between the fulminic acid and mercapto radical (HCNO + HS) to gain H, H 2 , H 2 S and NO have been elucidated at the B3LYP/6‐311++G(3df,2p) level of theory. Several intermediates and transition structures for unimolecular rearrangements between them have been characterized. The results show that the HCNO + HS reaction has three main entrance channels and from the initial adducts six different pathways: PR1 (H 2 S + CNO: 13.5 kcal/mol), PR2 (CH 2 S + NO: ‐24.5 kcal/mol), PR3 (HSCNO + H: 27.4 kcal/mol), PR4 (SCNOH + H: 17.0 kcal/mol), PR5 (H 2 + SCNO: ‐6.2 kcal/mol) and PR6 (H 2 + CS + NO: 11.2 kcal/mol). The present work has indicated that the most favorable channel is to barrierlessly form the entrance isomer HC(SH)CNO (‐31.5 kcal/mol) which is formed by HS attacked C atom in HCNO and the PR2 and PR5 are the most favorable.