The molecular orbital calculations have been carried out to investigate the structure and stability of (E) / (Z)\r\nisomers of some azobenzene derivatives containing maleimide groups. A special attention has been devoted to\r\nthe compound (E)-1, (E)-1-(4-(phenyldiazenyl)phenyl)-1H-pyrrole-2,5-dione, for which the available crystallographic\r\nexperimental data have been used to validate the modeling structures computed at the theoretical levels AM1,\r\nPM3, RHF/6-31+G(d,p) and B3LYP/6-31+G(d,p). To this end, the discrepancy between experimental and calculated\r\nstructural parameters has been ascertained in terms of root-mean-square deviation (RMSD). The quantum\r\ncalculations at the level RHF/6-31+G(d,p) yield the most accurate results on (E)-1 structure giving a deviation\r\nerror from crystallographic data of about 5.00% for bond lengths and 0.97% for interatomic angles. The\r\ntheoretical electronic absorption spectra of azobenzene derivatives of concern have been computed by means\r\nof configuration-interaction method (CI) at the level of semi-empirical Hamiltonians (AM1 and PM3). Likewise,\r\nthe molecular energy spectra, electrostatic potential and some quantitative structure activity relationship (QSAR)\r\nproperties of studied molecules have been computed and discussed in the paper.
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