Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Theoretical Studies on the Hydrogen Atom Transfer Reaction (III)

수소원자 전달반응에 관한 이론적 연구 (제 3 보)

  • 이익춘 (인하대학교 이과대학 화학과) ;
  • 송창현 (인하대학교 이과대학 화학과) ;
  • 박병서 (순천대학 재료공학과)
  • Published : 1986.04.20
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Abstract

Hydrogen atom transfer reactions, $RNH_2+CH_3{\to}RNH+CH_4\;where\;R=H\;and\;CH_3$, were studied by MINDO/3 MO method. It is expected that stable complex may exist between $CH_3\;and\;NH_3$. Transition state characteristics and activation parameters including activation entropies have been determined. In cases of absolute and activation entropies, results are found to agree in general with ab initio and experimental values, wherever comparisions are possible.

반경험적 분자궤도함수법인 MINDO/3방법을 사용하여 수소원자 전달반응인$ RNH_2+CH_3{\to} RNH+CH_4$(여기서 R=H, $CH_3$)에 관해 연구하였다. 그결과 $CH_3$와 $NH_3$간에 안정한 착물의 존재가 예상되었다. 또한 이들 반응들에 대한 활성화엔트로피를 포함해서 활성화파라메타를 결정하였으며 그 결과 절대엔트로피와 활성화 엔트로피의 경우에 비교가 가능한 곳에는 ab initio 및 실험결과와 잘 일치하였다.

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References

  1. J. Comput. Chem. v.6 B-S Lee;I. Lee;C.H. Song;J.Y. Choi
  2. Computational Organic Chemistry v.981 no.1 G. Leory;I.G. Csizmadia(ed.);Daudel(ed.)
  3. J. Am. Chem. Soc. v.97 R.C. Bingham;M.J.S. Dewar;D.H. Lo
  4. J.Comput. Chem. v.5 R.D. Gilliom
  5. Statistical Thermodynamics T.L. Hill
  6. Thermochemical Kinetics S.W. Benson
  7. J. Am. Chem. Soc. v.93 M.J.S. Dewar;G.P. Ford;M.L. McKee;H.S. Rzepa;L.E. Wade
  8. Angew. Chem. v.19 K. Muller
  9. J. Am. Chem. Soc. v.94 J.W. McIver Jr.;A. Komornicki
  10. Lecture Notes in Chemistry v.16 P. Carsky;M. Urban
  11. Theoret. Chim. Acta. v.65 M. Sana;G. Leroy;J.L. Villaveces
  12. Application of Electronic Structure Theory v.4 P.W. Payne;L.C. Allen;H.F. Schaefer III(ed.)
  13. J. Am. Chem. Soc. v.99 N.D. Epiotis;R.L. Yate;J.R. Larson;C.R. Kirmaier;F. Bernardi
  14. J. Am. Chem. Soc. v.100 J.R. Larson;N.D. Epiotis;F. Bernardi
  15. Electrons in Chemical Reaction, First Principle L. Salem
  16. Mechanism and Theory in Organic Chemistry T.H. Lowry;K.S. Richardson
  17. J. Am. Chem. Soc. v.97 R.C. Bingham;M.S. Dewar;D.H. Lo
  18. Molecular Spectroscopy I.N. Levine
  19. J. Am. Chem. Soc. v.101 M. Rossi;K.D. King;D.M. Golden
  20. J. Am. Chem. Soc. v.103 D. Giller;F.P. Lossing
  21. J. Comput. Chem. v.6 U.C. Singh;P. Kollman
  22. Evaluated Kinetic Data on Gas Phase Hydrogen Transfer Reactions of Methyl Radical J.A. Kerr;M.J. Parsonage