Publications by authors named "Mohammad Ali Assiri"

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Herein, we report the quantum chemical results based on density functional theory for the polarizability () and first hyperpolarizability () values of diacetylene-functionalized organic molecules (DFOM) containing an electron acceptor (A) unit in the form of nitro group and electron donor (D) unit in the form of amino group. Six DFOM - have been designed by structural tailoring of the synthesized chromophore 4,4'-(buta-1,3-diyne-1,4-diyl) dianiline () and the influence of the D and A moieties on and was explored. Ground state geometries, HOMO-LUMO energies, and natural bond orbital (NBO) analysis of all DFOM ( and -) were explored through B3LYP level of DFT and 6-31G(d,p) basis set.

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