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Citation: Hong Sanguo, Feng Wenlin, Fu Xiaoyuan. 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[J]. Acta Physico-Chimica Sinica, ;1988, 4(04): 356-360. doi: 10.3866/PKU.WHXB19880406 shu

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

1.
Quantum Chemistry Laboratory; Department of Chemistry; Beijing Normal University

Received Date: 15 December 1986
Available Online: 15 August 1988

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.
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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

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通讯作者: 陈斌, bchen63@163.com

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