DFT Studies of the Photophysical Properties of Fluorescent and Semiconductor Polycyclic Benzimidazole Derivatives
作者： Umesh Warde , Lydia Rhyman , Ponnadurai Ramasami , Nagaiyan Sekar
DOI: 10.1007/S10895-015-1554-9
关键词: Photochemistry 、 HOMO/LUMO 、 Naphthalene 、 Time-dependent density functional theory 、 Chemistry 、 Intramolecular force 、 Phthalic anhydride 、 Computational chemistry 、 Density functional theory 、 Benzimidazole 、 Molecule
摘要: The photophysical and electrochemical properties of eleven polycyclic benzimidazole fused organic pigments (four based on phthalic anhydride, four naphthalic anhydride three naphthalene tetra carboxylic acid dianhydride) were investigated using density functional theory time dependent methods (B3LYP/6-31G(d) M06/6-31G(d)). predicted geometries are comparable both functionals. in good agreement with the experimental results. However, absorption-emission closer to values computed M06/6-31G(d) method. Both perform equally well explaining intramolecular charge transfer characteristics. This work can help understand modern age materials at molecular level design new molecules.
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