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Title: Study of [1,3]sigmatropic hydrogen migration in cytosine and cytidine by AM1 method
Authors: Rao, Bojja Rajeshwar
Issue Date: Dec-2003
Publisher: NISCAIR-CSIR, India
Abstract: The geometry and electronic structure of cytosine and cytidine involving [1, 3]sigmatropic hydrogen migration in the formation of tautomers have been fully optimized and calculated by semi-empirical molecular orbital AM1 method. In this connection, the heats of formation (ΔHfo), dipole moments (μ), full atomic charges, and energies of frontier molecular orbital (EHOMO and ELUMO) have been calculated and discussed. The conformational analyses and the mechanism of [1,3]sigmatropic rearrangement in cytosine and cytidine has also been studied by the comparison of net charges of atoms in the different positions of the molecule. All tautomers are existed within the change of energy of 20.390 kcal/mol. Furthermore, it is predicted the type of dipole-dipole attraction for making hydrogen bonding which is responsible for self-duplication of molecule to exist as stable conformations.
Page(s): 3081-3088
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.42B(12) December 2003]

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