Nghiên cứu lý thuyết phản ứng của gốc metylidin với benzin bằng phương pháp phiếm hàm mật độ

• Tác giả: Hữu Thọ Nguyễn, Thị Minh Huệ Nguyễn
• Ngôn ngữ: vie
• Ký hiệu phân loại: 541.39 Chemical reactions
• Thông tin xuất bản: Hóa học, 2012
• Mô tả vật lý: 414-419
• Bộ sưu tập: Metadata
• ID: 636894

Tóm tắt

The mechanism for the reaction of the CH radical with benzyne (1,2-didehydrobenzene) has been investigated using Density Functional Theory (OFT). The potential energy surface (PES) was examined at the 83L YP/6311++G(3df,2p)//83L YP/6-311 ++G(d,p) level of theory. The obtained results show that the CH + C6H4 reaction has no entrance barrier and that the strongly exothermic channels lead to three [HC-C6H4] isomers. The products of this reaction are C2H2 and four different CSH3 isomers. This study aims contribute to the understanding of the reaction mechanisms of the methylidyne radical with small radicals and molecules in combustion chemistry and extraterrestrial atmospheres.