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Background  Donor acceptor moieties connected through π-conjugated bridges i.e. D-π-A, in order to facilitate the electron/charge transfer phenomenon, have wide range of applications. Many classes of organic compounds, such as cyanine, coumarin carbazole, indoline, perylene, phenothiazine, triphenylamine, tetrahydroquinoline and pyrrole can act as charge transfer materials. Phenothiazines have been extensively studied as electron donor candidates due to their potential applications as electrochemical, photovoltaic, photo-physical and DSSC materials.    Results  Two phenothiazine derivatives, 2-((10-hexyl-10 H -phenothiazin-3-yl)methylene)malononitrile ( 3a ) and 2-((10-octyl-10 H -phenothiazin-3-yl)methylene)malononitrile ( 3b ) have been synthesized in good yields and characterized by various spectroscopic techniques like FT-IR, UV–vis,  1 H-NMR,  13 C-NMR, and finally confirmed by single crystal X-ray diffraction studies. Density functional theory (DFT) calculations have been performed to compare the theoretical results with the experimental and to probe structural properties. In order to investigate the excited state stabilities the absorption studies have been carried out experimentally as well as theoretically.    Conclusions  Compound  3a  crystallises as monoclinic, P2 (1)/a and  3b  as P-1. The X-ray crystal structures reveal that asymmetric unit contains one independent molecule in  3a , whereas  3b  exhibits a very interesting behavior in having a higher Z value of 8 and four independent molecules in its asymmetric unit. The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the molecules indicates the potential sites for chemical reactivities. Furthermore, high first hyperpolarizability values entitle these compounds as potential candidates in photonic applications.  Graphical abstract   Phenothiazines; a comparison of experimental and theoretical analysisElectronic supplementary material  The online version of this article (doi:10.1186/s13065-016-0158-z) contains supplementary material, which is available to authorized users.

chemistry central journal

Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight