In SilicoQuantum Chemical and Crystallographic Treatment of α-Formylketene Dithioacetal towards the Elucidation of Its Structural and Optical Nature

α-Formylketene dithioacetal is a vital precursor for the synthesis of a number of heterocyclic compounds including isoxazoles, pyrimidines, naphthyridines, pyridones, nicotinonitriles and its functionalized materials. Apart from the synthetic applications, the crystalline and non linear optical nature is also considerable, hence the present study deals with the structural and hyperpolarizability aspects of a representative compound from the family of α-formylketene dithioacetal, 2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enal (FKDTA), was synthesized with a reported protocol and characterized. The complete three dimensional solid state structural studies were carried out utilizing single crystal X-ray crystallographic technique along with Hirshfeld surfaces followed by various quantum chemical parameters were performed including non-linear optical effects and it is discussed to reveals the complete structural peculiarities towards the optical behaviours of the designated compound.