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

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 abstractPhenothiazines; a comparison of experimental and theoretical analysis.