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So sánh khả năng phản ứng của gốc propargyl (C3H3) với phân tử ammoniac (NH3) trong pha khí

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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.

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Nội dung Text: So sánh khả năng phản ứng của gốc propargyl (C3H3) với phân tử ammoniac (NH3) trong pha khí

  1. 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 (kcal.mol-1) 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
  2. 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
  3. 078-085 3 3 3.1. 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 3.2.1. 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
  4. 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 3.2.2. 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
  5. 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
  6. 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 4 2 5 5 4 5 4 2 5 4 2 2 1 2 3 2 6 2 2 2 4 2 6 9 10 2 3 4 6 2 3
  7. 078-085 2 1 2 3 3 3 3 3 3 1 2 3 3 6 3 3 3 3 3 3 3 3 6 3 3 3 6 3 9 3 3 2 3 2 3 3 3 9 3 3 3 10 3 2 13 3 3 10 2 2 6 2 2 2 4 6 10 13 6 13 3 11 12 13 3 3 3 3 3 3 3 3 3 6 3H3 3 3 3 3 và CH3 3 3 3 3
  8. 078-085 3 Tisdale, Samuel L.; Nelson, Werner L.; Beaton, James D. Soil fertility and fertilizers, New York: Macmillan, (1985) 161 168. Benini, Stefano, Wojciech R. Rypniewski, Keith S. Wilson, Silvia Miletti, Stefano Ciurli, and Stefano Mangani. A new proposal for urease mechanism based on the crystal structures of the native and inhibited enzyme from Bacilus pasteurii: why urea 6 hydrolysis costs two nickels. Structure 7: (1999), 205- 216. Christianson, C.B., et al. Microsite Reactions of Urea- nBTPT Fertilizer on the Soil Surface. Soil Biology and Biochemistry. (1993) 1107-1117. (24). Torello W.A. and Wehner D.J.. Urease Activity in a Kentucky Bluegrass Turf. Agronomy Journal, (1983) 654-656. Nobel Prize in Chemistry (1918) Haber-Bosch process". (2009). "Chemistry of the Group 2 Elements Be, Mg, Ca, Sr, Ba, Ra". BBC.co.uk. (2009). Ken R D, Wu C H, Yong J N. Pamidimukkala K M Anna L. Garden and Egill Skúlason* & Singh H J, Energy and Fuels, 2, 454 (1988). Mechanism of Industrial Ammonia Synthesis Revisited: Calculations of the Role of the Associative Ken R D, Singh H J & Wu C H, Int J. Chem Mechanism. J. Phys. Chem. C, 119 (47), (2015) Kinet, 20, 731 (1988). 26554 26559. Nguyen T. L., Mebel A. M, Kaiser R. I. "ISO detects a new molecule in interstellar Theoretical Investigation of the Triplet Carbon Atom space". Science & Technology. European Space C(3P) Vinyl Radical C2H3 Agency. (2013). Thermochemistry of C3Hn (n=1- Chem. A, 105, (2001) 3284-3299. Hall, G. E.; Vanden Bout, D.; Sears, Trevor J. "Photodissociation of acetone at 193 nm: Rotational- Nguyen T. L., Mebel A.M., Lin S.H., Kaiser R.I., and vibrational-state distributions of methyl 2H3(2A') fragments by diode laser absorption/gain 2 H2 spectroscopy". The Journal of Chemical Physics. Photodissociation of H2CCCH(2B1) at 193 and 242 (1991). A, 105, (2001) 11549 11559. "Trace Gases: Current Observations, Trends, and Budgets". Climate Change, IPCC Third Assessment Parsons A. F., An introduction to free radical Report. IPCC/United Nations Environment chemistry, Blackwell science Ltd (2000). Programme (2001). Steven E. Wheeler, Kenneth A. Robertson, Wesley D. M. J. Frisch, G. W. Trucks, H. B. Schlegel,.., J. A. Allen, and Henry F. Schaefer, Thermochemistry of Pople. Gaussian, Inc., Pittsburgh PA, (2009). Key Soot Formation Intermediates: C3H3 Isomers, Center for Computational Chemistry University of Frank Jensen. Introduction to Computational Georgia, Athens, GA 30602 (2007). Chemistry; Second edition; John Wiley & Sons, Ltd (2007). Pedley, J.B., Thermochemical Data and Structures of Organic Compounds, Thermodynamic Research (2014) 305-311. Center, Texas A & M University, College Station, TX, (2015). Vadim D. Knyazev, Irene R. Slagle. Kinetics of the Reactions of Allyl and Propargyl Radicals with CH3. J. Phys. Chem. A, 105, (2001) 3196-3204.
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