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Lượt truy cập
 Lượt truy cập :  14,857,975

31.21.17

Hoá học

Trần Quốc Trị; Nguyễn Thị Minh Huệ; Nguyễn Thị Minh Huệ(1)

Nghiên cứu lý thuyết cơ chế phản ứng giữa C2H và CH3CN

Study on the reaction mechanism of the ethynyl radical C2H and CH3CN

Hóa học

2012

6

668-672

0866-7144

Gốc C2H; CH3CN; Cơ chế phản ứng; Nghiên cứu lý thuyết

The reaction mechanism of the Ethynyl radical and CH3CN has been studied by the Density Functional Theory (DFT) using the BH and HLYP functional in conjunction with the 6-311++G(d,p and, 6-311++G(3df,2p) basis sets. The potential energy surface (PES) for the C2H + CH3CN system was also established. Calculated results indicate that products of this reaction can be (HCCCH3 + CN), (C2H2 + H2CCN), (HCCCN + CH3), (H2CCNCCH + H), (HCCNC + CH3), (HC(CH3)C + CN) and (H2CC+CH2CN). However, the formation of (C2H2 + H2CCN), (HCCCN + CH3) and (HCCNC + CH3) is the most favorable. This study is a contribution to the understanding of the reaction mechanisms of the ethynyl radical with many small radicals and molecules in the atmosphere and combustion chemistry.

TTKHCNQG, CVv14