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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/8543
Title: 
A theoretical analysis on the intramolecular proton transfer of alpha-alanine in an aqueous medium
Author(s): 
Institution: 
  • Univ Jaume 1
  • Universidade Estadual Paulista (UNESP)
  • Universidade Federal de São Carlos (UFSCar)
ISSN: 
0009-2614
Abstract: 
Intramolecular proton transfer from oxygen to nitrogen atoms in the alpha-alanine amino acid has been studied by ab initio methods at the HF/6-31G*, HF/6-31 ++ G** and MP2/6-31 ++ G** levels of calculation including the solvent effects by means of self-consistent reaction field theory. An analysis of the results based on the natural bond orbital charges shows that the transition structure presents an imbalance in the sense that the charge shift lags behind the proton transfer and that the bond formation is always in advance with respect to the bond cleavage. All calculation levels show that the barrier height associated with the conformational change on alpha-alanine is larger than the proton transfer process. (C) 1998 Elsevier B.V. B.V. All rights reserved.
Issue Date: 
11-Sep-1998
Citation: 
Chemical Physics Letters. Amsterdam: Elsevier B.V., v. 294, n. 1-3, p. 1-8, 1998.
Time Duration: 
1-8
Publisher: 
Elsevier B.V.
Source: 
http://dx.doi.org/10.1016/S0009-2614(98)00820-3
URI: 
Access Rights: 
Acesso restrito
Type: 
outro
Source:
http://repositorio.unesp.br/handle/11449/8543
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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