Polarization, Isopotential Maps and Tunneling in Guanine, Cytosine, and Tautomeric Forms
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چکیده
منابع مشابه
Polarization, Isopotential Maps and Tunneling in Guanine, Cytosine, and Tautomeric Forms
We have used the CNDO/2-CI method to calculate the isopotential maps for the fundamental state and the direction of the polarizations corresponding to several singlet transitions in the mole cules of guanine, cytosine and tautomeric forms. We have also calculated the times for proton tunneling and equilibrium constants between both conformers corresponding to the fundamental and some excited s...
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In this paper we seek to determine the shape of the barrier between the normal and tautomeric conformers for some excited singlet and triplet states in the molecules of guanine and cytosine. The molecules as considered isolated and a particular movement of the H atom is analysed. The semi-empirical CNDO/2-CI has been used. The calculated results are compared with the available experimental data.
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ژورنال
عنوان ژورنال: Zeitschrift für Naturforschung C
سال: 1978
ISSN: 1865-7125,0939-5075
DOI: 10.1515/znc-1978-1-206