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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 5
BKCSDE 33(5)
May 20, 2012 

 
Title
Structure and Intramolecular Proton Transfer of Alanine Radical Cations
Author
Gab-Yong Lee
Keywords
Alanine radical cation, Intramolecular proton transfer, Hydrogen bond, Energy barrier, Spin density
Abstract
The structures of the four lowest alanine conformers, along with their radical cations and the effect of ionization on the intramolecular proton transfer process, are studied using the density functional theory and MP2 method. The energy order of the radical cations of alanine differs from that of the corresponding neutral conformers due to changes in the basicity of the NH2 group upon ionization. Ionization favors the intramolecular proton transfer process, leading to a proton-transferred radical-cation structure, [NH3 +-CHCH3-COO•], which contrasts with the fact that a proton-transferred zwitterionic conformer is not stable for a neutral alanine in the gas phase. The energy barrier during the proton transfer process is calculated to be about 6 kcal/mol.
Page
1561 - 1565
Full Text
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