Artículo
Lattice-Energy Calculations on Phenothiazine and Phenoselenazine Modifications
Autor/es | Estrada de Oya, María Dolores
Conde Amiano, Alejandro Márquez Delgado, Rafael |
Departamento | Universidad de Sevilla. Departamento de Física de la Materia Condensada |
Fecha de publicación | 1983 |
Fecha de depósito | 2017-12-15 |
Publicado en |
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Resumen | Lattice-energy calculations in the atom-atom potential
approach have been performed for observed and
isostructurally derived hypothetical forms of phenothiazine and phenoselenazine compounds. Energy
minimizations with ... Lattice-energy calculations in the atom-atom potential approach have been performed for observed and isostructurally derived hypothetical forms of phenothiazine and phenoselenazine compounds. Energy minimizations with respect to cell constants and molecular rigid-body coordinates lead to absolute minima of energy surfaces in all cases. The experimental values of cell constants for the three observed structures are reproduced to better than 5% and the shifts of positional and orientational molecular parameters are lower than 0.1 A and 2 °, respectively |
Cita | Estrada de Oya, M.D., Conde Amiano, A. y Márquez, R. (1983). Lattice-Energy Calculations on Phenothiazine and Phenoselenazine Modifications. Acta crystallographica. Section B, Structural science, 39 (DEC), 739-742. |
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