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IJC-B Vol.45B [2006] >
IJC-B Vol.45B(09) [September 2006] >


Title: Study of [1,3] sigmatropic hydrogen migration in uracil, uridine and uridylic acid by AM1 method
Authors: Rao, Bojja Rajeshwar
Keywords: Frontier molecular orbital
[1,3] sigmatropic rearrangement
tautomers
conformations
Issue Date: Sep-2006
Publisher: CSIR
IPC CodeInt. Cl.8 C07D
Abstract: The geometry and electronic structures of uracil, uridine and uridylic acid involving [1,3] sigmatropic hydrogen migration in the formation of tautomers have been fully optimized and evaluated by semi-empirical molecular orbital AM1 method. In this connection, the heats of formation (Hf°), dipole moments (), full atomic charges, and energies of frontier molecular orbitals (EHOMO and ELUMO) have been calculated and discussed. The mechanistic investigation of [1,3] sigmatropic rearrangement in uracil affected in the conformational changes of uridine and uridylic acid has been studied by the comparison of net charges of atoms in different positions of the molecule. All tautomers exist with in the energy of 20.569 kcal/mol. Furthermore, dipole moment and atomic charges of all tautomers indicated that the dipole-dipole interactions play a vital role during the synthesis of proteins and enzymes.
Page(s): 2083-2090
ISSN: 0975-0983(Online); 0376-4699(Print)
Source:IJC-B Vol.45B(09) [September 2006]

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