| Journal: | Quimica nova |
| Database: | PERIÓDICA |
| System number: | 000199673 |
| ISSN: | 0100-4042 |
| Authors: | Cirino, Jose Jair Vianna1 Bertran, Celso Aparecido2 |
| Institutions: | 1Universidade Federal de Juiz de Fora, Departamento de Fisica, Juiz de Fora, Minas Gerais. Brasil 2Universidade Estadual de Campinas, Instituto de Quimica, Campinas, Sao Paulo. Brasil |
| Year: | 2002 |
| Season: | May-Jun |
| Volumen: | 25 |
| Number: | 3 |
| Pages: | 358-363 |
| Country: | Brasil |
| Language: | Portugués |
| Document type: | Artículo |
| Approach: | Teórico |
| English 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 |
| Disciplines: | Química, Ciencias de la computación, Física y astronomía |
| Keyword: | Fisicoquímica y química teórica, Termodinámica y física estadística, Urea, Métodos ab initio, Computadoras, Geometría molecular, Método de Monte Carlo |
| Keyword: | Chemistry, Computer science, Physics and astronomy, Physical and theoretical chemistry, Thermodynamics and statistical physics, Urea, Ab-initio, Computers, Molecular geometry, Monte Carlo method |
| Full text: | Texto completo (Ver HTML) |
