The photophysical and electrochemical properties of eleven polycyclic benzimidazole fused organic pigments (four based on phthalic anhydride, four based on naphthalic anhydride and three based naphthalene tetra carboxylic acid dianhydride) were investigated using density functional theory and time dependent density functional theory methods (B3LYP/6-31G(d) and M06/6-31G(d)). The predicted geometries are comparable using both functionals. The electrochemical properties are in good agreement with the experimental results. However, the experimental absorption-emission properties are closer to the values computed using the M06/6-31G(d) method. Both the methods perform equally well in explaining the intramolecular charge transfer characteristics. This work can help to understand the modern age functional materials at molecular level and to design new molecules.
Four benzo[h]chromen-3-yl)ethylidene) malononitrilestyryl hybrid dyes are presented for their potential non-linear optical properties using solvatochromism and density functional theory. The dyes are characterized by H andC NMR and elemental analysis. They have different donor and same acceptor as dicyanovinyl coumarin. Absorption and emission properties are highly dependent on substituents and environment. Dyes 3a and 3c show absorption solvatochromism while 3b and 3d show emission solvatochromism. Solvatochromism is used for the evaluation of excited state dipole moment and nonlinear optical properties which are comparable with the computed values. Limits of hyperpolarizability are close to the experimental and calculated values. Results shows that these dyes having strong intramolecular charge transfer characters proposing their potential nonlinear optical character.
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