Article ID Journal Published Year Pages File Type
5417561 Journal of Molecular Structure: THEOCHEM 2008 6 Pages PDF
Abstract
A theoretical model for calculating molecular structure parameters of a series of diphenylanthrazolines with different substitutes by using density functional theory B3LYP/6-31G∗ 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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