Acta Phys. -Chim. Sin. ›› 1988, Vol. 4 ›› Issue (04): 356-360.doi: 10.3866/PKU.WHXB19880406

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MINDO/3 STUDY OF THE TAUTOMERIC REACTION OF THE TAUTOMERS OF CYTOSINE: Ⅱ. The tautomeric reaction of N1-H-4-NH2-2-oxo-cytosine and 4-NH2-2-OH-cytosine

Hong Sanguo; Feng Wenlin; Fu Xiaoyuan   

  1. Quantum Chemistry Laboratory; Department of Chemistry; Beijing Normal University
  • Received:1986-12-15 Revised:1987-04-13 Published:1988-08-15
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Abstract: The molecular structure of 4-NH_2-2-OH-cytosine (for short, Lactim) has been optimized by MINDO/3. The Lactam is more stable than Lactim by ΔE=36.79 kJ mol~(-1). The geometric parameters of the transition state of the tautomeric reaction has been optimized by Powell's procedure which is contained in the MINDO/3 program. The reaction pathway of the Lactam <=> Lactim has been studied by Fukui's IRC theory. The activation energy of the forward reaction is 204.08 kJ mol~(-1) while it is 167.30 kJ mol~(-1) for the backward reaction.