Repositorio de producción científica de la Universidad de Sevilla

Lattice-Energy Calculations on Phenothiazine and Phenoselenazine Modifications

Opened Access Lattice-Energy Calculations on Phenothiazine and Phenoselenazine Modifications

Citas

buscar en

Estadísticas
Icon
Exportar a
Autor: Estrada de Oya, María Dolores
Conde Amiano, Alejandro
Márquez Delgado, Rafael
Departamento: Universidad de Sevilla. Departamento de Física de la Materia Condensada
Fecha: 1983
Publicado en: Acta crystallographica. Section B, Structural science, 39 (DEC), 739-742.
Tipo de documento: Artículo
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 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.
Tamaño: 411.1Kb
Formato: PDF

URI: http://hdl.handle.net/11441/67705

DOI: 10.1107/S010876818300333X

Ver versión del editor

Mostrar el registro completo del ítem


Esta obra está bajo una Licencia Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 Internacional

Este registro aparece en las siguientes colecciones