Bài viết tìm hiểu các cơ chế phản ứng giữa gốc propargyl và amoniac (NH3) hoặc gốc metyl (CH3) đã được nghiên cứu bởi Lý thuyết hàm mật độ (DFT) bằng cách sử dụng hàm B3LYP kết hợp với bộ cơ sở 6-31 ++ G (3df, 2p). Mời các bạn cùng tham khảo bài viết để nắm chi tiết hơn nội dung nghiên cứu. | 078-085 3 3 3 3 3 3 3 3 Nguy n 1 -6- -02-2017 c và metyl à 6-311 G 3df 2p . 3H3 NH3 C3H3 NH3 3H3 CH3 2 HCCCH3 NH2 6 C2H2 C2H4 3H3 CH3 3H3 NH3. ammonia metyl. Abstract The reaction mechanisms between propargyl radical and ammonia NH3 or methyl radical CH3 have been studied by the Density Functional Theory DFT using the B3LYP functional in conjunction with the 6- 311 G 3df 2p basis set. Our calculations show that the C3H3 NH3 reaction has two main entrance channels H-abstraction and addition while other has only one type of entrance which is addition. If two additional reaction pathways of C3H3 NH3 have relative energies are found to be fairly high the two additional directions of C3H3 CH3 have no transition states at the beginning of entrance. In terms of thermodynamic side all of products are possible to be produced at the investigated condition in which the product P2 HCCCH3 NH2 of the first system and P6 C2H2 C2H4 of the second reaction are the most favorable. Besides the analytical results of energies showed that the C3H3 CH3 reaction takes place more easily compared to the C3H3 NH3 system. Keywords Reaction mechanism propargyl radical basis sets ammonia methyl radical. 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 2 2 2 3 078-085 3 3 3 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 n 3 6 3 3 3 4 4 3 2 3 3 3 3 3 3 3 078-085 3 3 . B m t th C3H3 NH3 3 3 3 13 3 3 x 2 13 y 13 13 13 3 3 2 11 13 11 12 13 1 11 4 5 7 8 9 10 12 14 18 20 21 13 3H3 3 NH3 3 3 1 2 3 3 3 3 3 5 1 . 3 3 3 3 3 3 3 1 3 3 3 4 5 2 3 3 3 2 3 2 3 5 3 8 2 2 2 3 3 5 8 3 8 2 3 2 4 2 16 3 2 2 2 3 12 3 2 2 12 11 13 11 2 16 078-085 17 2 9 2 18 3 2 19 3 2 6 6 17 18 17 18 17 15 2 4 15 3 3 3 19 3 2 . 18 19 2 19 19 18 19 19 18 17 2 5 19 2 16 2 5 17 18 16 19 3 3 3 3 2 16 17 3H 3 CH3 3 1 4 3 3 3 3 1 3 4 3 4 6 2 2 3 3 3 6 2 9 2 2 078-085 3 3 3 3H3 CH3 14 2 3 3 3 1 3 3 3 3 14 14 3 2 3 2 2 3 1 3 3 2 3 1 4 1 3 2 3 14 3 2 15 2 2 16 3 2 2 3 2 1 3 1 3 1 1 14 3 2 078-085 3 2 6 4 2 3 3 3 2 3 2 2 3 2 3 4 2 2 4 4 5 1 2h 2
