BƯỚC ĐẦU KHẢO SÁT LÝ THUYẾT CƠ CHẾ PHẢN ỨNG CỦA GỐC ETINYL VỚI METANOL

Trần Quốc Trị, Nguyễn Thị Minh Huệ
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Authors

  • Trần Quốc Trị Nhà xuất bản Khoa học Tự nhiên và Công nghệ
  • Nguyễn Thị Minh Huệ

DOI:

https://doi.org/10.15625/2107

Abstract

The reaction mechanism of the ethynyl radical (C2H) with methanol (CH3OH) has been studied by the Density Functional Theory (DFT) using the B3LYP functional in conjunction with the 6-311++G(d,p) and, 6-311++G(3df,2p) basis sets. The potential energy surfaces describing these processes were been constructed. The products of (C2H2 +CH2OH), (C2H2+CH3O), (HCCCH3+OH), (H2CC+CH2OH), (HC(C)CH3+OH), (HCCOH+CH3), (CCHOH+CH3), (H2CC+CH3O), (HCCCH2OHtrans+H), (HCCCH2OHcis+H), (HC(C)CH2HO+H), (C2H3+CH2O) can be found. However, the present work indicates that the formation of (C2H2+CH2OH), (C2H2+CH3O) is the most favorable. Our results contribute to a more complete understanding about the reaction mechanism of the C2H radical with CH3OH.

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Published

14-08-2012

How to Cite

Trị, T. Q., & Minh Huệ, N. T. (2012). BƯỚC ĐẦU KHẢO SÁT LÝ THUYẾT CƠ CHẾ PHẢN ỨNG CỦA GỐC ETINYL VỚI METANOL. Vietnam Journal of Chemistry, 49(3). https://doi.org/10.15625/2107

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