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Artículo
Lattice-Energy Calculations on Organometallic Compounds
Autor/es | Sanz Aparicio, J.
Martínez Carrera, S. García Blanco, S. Conde Amiano, Alejandro |
Departamento | Universidad de Sevilla. Departamento de Física de la Materia Condensada |
Fecha de publicación | 1988 |
Fecha de depósito | 2017-12-11 |
Publicado en |
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Resumen | Lattice-energy calculations in the atom-atom approach have been performed for five organometallic com pounds of previously determined crystal structure. Minimization of energy in terms of positional, orienta tional, ... Lattice-energy calculations in the atom-atom approach have been performed for five organometallic com pounds of previously determined crystal structure. Minimization of energy in terms of positional, orienta tional, torsional and cell parameters gave satisfactory results. Computation of energy as a function of torsion angle gave two-dimensional cross sections which o108-7681/88/030259-04$03.00 present minimum-energy conformations at maximum deviations of 10° from the experimental conforma tions. |
Cita | Sanz Aparicio, J., Martínez Carrera, S., García Blanco, S. y Conde Amiano, A. (1988). Lattice-Energy Calculations on Organometallic Compounds. Acta crystallographica section b-structural science, 44, 259-262. |
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