A systematic computational study of acridine derivatives through conceptual density functional theory

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Acridine derivatives are known for their diverse applications.
• Understanding their electronic properties is crucial for designing new materials.
• Conceptual Density Functional Theory (CDFT) offers insights into molecular electronic structures.

Purpose of the Study:

• To computationally investigate the electronic properties of various acridine derivatives.
• To analyze global descriptors like ionization potential, electron affinity, and HOMO-LUMO gap.
• To compare ground and excited state properties of these compounds.

Main Methods:

• Employed conceptual density functional theory (CDFT) for analysis.
• Utilized hybrid functionals (B3LYP) with different basis sets (6-31G(d,p), 6-311G(d,p), DGDZVP, LANL2DZ).
• Calculated global descriptors for ground and excited states of acridine derivatives.

Main Results:

• Acridine derivatives showed increased ionization potential and electron affinity in the excited state.
• Acridone displayed the maximum HOMO-LUMO energy gap in both states.
• Computed results align with experimental observations of electron acceptor behavior in excited states.

Conclusions:

• Acridine derivatives exhibit significant electron acceptor characteristics in their excited states.
• Acridone is a promising candidate for one-way electron transfer applications.
• Basis set refinement had minimal impact on the observed trends of descriptors.