Evaluation of structural, Hirshfeld surface and density functional theory of novel NLO thienyl chalcone single crystal

A novel NLO-active chalcone derivative (E)-1-(5-chlorothiophene-2-yl)-3-(4-dimethylamino) phenyl) prop-2-en-1-one has been synthesized by adopting Claisen-Schmidt condensation reaction method. Using DMF as solvent, single crystals of the compound were grown by solution growth technique. The grown crystals are of diamond-shaped dark red colour in nature, and these crystals are characterized using different experimental methods. NMR and LC-MS spectral methods are used to confirm the molecular structure of the synthesized compound. The observed fluorescence spectrum clearly signifies that the newly grown crystal could be utilized as a new green light-emitting material. The molecular 3-dimensional hirshfeld surface and the corresponding 2-dimensional finger print plot representation quantifying the percentage contribution of each individual atom present in the compound were studied. From the density functional theory, the values of HOMO, LUMO and their energy gap were determined. The values of global chemical reactivity descriptors such as chemical hardness (eta), global softness (sigma), electrophilicity (omega), ionization potential (I) and chemical potential (mu) have been calculated. The molecular electrostatic potential map identifies the potential sites for electrophilic and nucleophilic attack in the molecule. The NLO parameters such as molecular polarizability (alpha), dipole moment (mu) and first-order hyperpolarizability (beta) were determined using density functional theory.