Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417561 | Journal of Molecular Structure: THEOCHEM | 2008 | 6 Pages |
Abstract
A theoretical model for calculating molecular structure parameters of a series of diphenylanthrazolines with different substitutes by using density functional theory B3LYP/6-31Gâ is presented. In addition, a theoretical characterization for molecular structure without the substitute radical (4,9-diphenylanthrazoline) was performed. Furthermore, the highest occupied molecular orbitals and lowest unoccupied molecular orbitals, gap energy, ionization potential, and electronic affinity were obtained by means of density functional theory calculations and compared with experimental data. The results showed a decrease in gap energies when incorporating radicals to the base anthrazoline structure.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Daniel Glossman-Mitnik, Diana Barraza-Jiménez, Alberto Flores-Hidalgo, Luz MarÃa RodrÃguez-Valdez,