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Three new π-conjugated hetero aromatic materials consisting of pyridine 3a, furan 3b, and thiophene 3c have been synthesized by Knoevenagel condensation reaction. These molecules have been characterized by 1H NMR, EI-MS and single crystal X-ray diffraction analysis. Molecule 3a crystallized under monoclinic system with space group C2/c, molecule 3b crystallized under triclinic system with space group P-1 and the molecule 3c crystalized under triclinic system with space group P-1. The optoelectronic properties of these compounds have been studied.Molecules 3a, 3b and 3c showed strong absorption maxima wavelengths at 300, 419 and 418 nm, respectively. The molar extinction coefficients (e) of the compounds 3a, 3b and 3c suggested that molecule 3b has better ability to absorb UV light; molecule 3a has better fluorescence intensity than molecule 3b and 3c. Low energy gaps of HOMO and LUMO energy levels of these compounds suggests that these compounds may be a promising new class of lead compounds for developing high performance semiconductor materials. Compounds 3a, 3b and 3c has emissions near to blue light, a slight modification of the structures by extending conjugation may find important applications in optoelectronic devices as blue light emitters in organic light-emitting devices for the development of new generation organic semiconducting materials.

crystal structure theory and applications

Three New -CF3, -CN Containing &amp;lt;i&amp;gt;π&amp;lt;/i&amp;gt; -Conjugated Heteroaromatic Compounds: Synthesis, Crystal Structure and Photoelectronic Properties