The σ values show an increasing trend in the proposed compounds in the order exactly opposite to that of global hardness ( η ) owing to an inverse relation between them (0.490, 0.511, 0.574, 0.530, 0.551, 0.521 and 0.556 eV − 1 in AOR and AO1-AO6 compounds, respectively).
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Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach.
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