The adenine and thymine molecules. Some excited singlet and triplet levels of the normal and tautomeric forms.
نویسندگان
چکیده
The shape of the barrier for the H transfer between the normal and tautomeric forms have been determined for the adenine and thymine molecules. The correlations for several singlet and triplet states has been calculated using the CNDO/2-CI method. The relative stability between both conformations and the agreement with some experimental values is also discussed.
منابع مشابه
Ab initio study & Density functional investigational of Adenine & Thymine; Comparison of primitive Gaussian and NBO calculation
We have performed quantum-chemical ab initio in various basis sets at the Hartree-Fock andB3LYP levels for Adenine and Thymine with the program GAUSSIAN98. The Dipole,Quadrupole, Octapole and Hexadecapole moments and primitive in nine basis sets for thesemolecules are presented. The most stabilized forms of these molecules are observed in 6-311++G** basis set. We have evaluated coefficient hybr...
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ورودعنوان ژورنال:
- Zeitschrift fur Naturforschung. Section C, Biosciences
دوره 32 7-8 شماره
صفحات -
تاریخ انتشار 1977