artículo
Synthesis, crystal structure, molecular orbital calculations and electronic properties of 2,3-di(2-pyridyl)naphtho[2,3-f]quinoxaline-7,12-quinone (Aqdpp)
Fecha
1998Registro en:
10.1039/a707858g
1472-779X
WOS:000073149400019
Autor
Lopez, R
Boys, D
Loeb, B
Zuloaga, F
Institución
Resumen
The synthesis, characterization and crystal structure of 2,3-di(2-pyridyl)naphtho[2,3-f]quinoxaline-7,12-quinone (Aqdpp) are reported. Molecular orbital calculations have been carried out in order to characterize its reactivity and coordination properties. surface maps for the electronegativity, hardness and Fukui functions have been generated to identify local reactivity sites and the crystal structure has been compared with the optimized geometry with good correlation among them. The acceptor properties of the Aqdpp ligand are shown by the orbital map for the LUMO level contributed mainly by the quinonic region of the ligand.