Potential Energy Surface of Cytosine and Tunneling Between Its Normal and Trans-imino Tautomer |
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Authors: | ZHAO Zhen-Min ZHANG Qi-Ren GAO Chun-Yuan |
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Institution: | Department of Technical Physics, Peking University, Beijing 100871, China |
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Abstract: | The potential energy surface of H(13) proton in base cytosine of
the DNA molecules is calculated at the
Gaussian 98 MP2/6-311G(d,p) level. Two potential wells are found.
One corresponds to the normal cytosine, while the other corresponds
to its trans-imino tautomer. The estimated tunneling probability of
the H(13) proton from one well to another well shows that the life
time of the proton staying in one of these wells is about 600 yrs. It is
too long to let tautomers of cytosine be in thermodynamical equilibrium
in a room temperature gas phase experiment. |
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Keywords: | potential energy surface cytosine trans-imino tautomer |
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