Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/23488
Type: Artigo de periódico
Title: Estudo da geometria da uréia por métodos ab initio e simulação computacional de líquidos
Title Alternative: Studies of urea geometry by means of ab initio methods and computer simulations of liquids
Author: Cirino, José Jair Vianna
Bertran, Celso Aparecido
Abstract: A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms are out of the plane formed by the heavy atoms. Free energies associated to the rotation of the amino groups of urea in water were obtained using the Monte Carlo method in which the thermodynamic perturbation theory is implemented. The magnitude of the free energy obtained from this simulation did not permit us to conclude that urea is non-planar in water.
Subject: urea
molecular geometry
Monte Carlo
Editor: Sociedade Brasileira de Química
Rights: aberto
Identifier DOI: 10.1590/S0100-40422002000300004
Address: http://dx.doi.org/10.1590/S0100-40422002000300004
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422002000300004
Date Issue: 1-May-2002
Appears in Collections:Unicamp - Artigos e Outros Documentos

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