Estudo da geometria da uréia por métodos ab initio e simulação computacional de líquidos

Química Nova

José Jair Vianna Cirino²  Celso Aparecido Bertran¹ 

[1] ,Universidade Federal de Juiz de Fora Departamento de Física Juiz de Fora MG

关键词: urea;    molecular geometry;    Monte Carlo;   

DOI  :  10.1590/S0100-40422002000300004

来源: SciELO

【 摘 要 】

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.

【 授权许可】

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