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

Abstract

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 (η), global softness (σ), electrophilicity (ω), ionization potential (I) and chemical potential (μ) 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 (α), dipole moment (μ) and first-order hyperpolarizability (β) were determined using density functional theory.

Crystal Growth, Physicochemical Investigation, and Raman Spectroscopy: Exploration of Intramolecular Charge Transfer in NLO Chromophore DAST

“…2,3 Of noteworthy significance is the growing prominence of organic NLO materials within industries such as optoelectronics and photonics, where they find utility in diverse realms, including optical computing, frequency conversion, electro-optic modulation, data storage, optical information processing, and telecommunications. 4,5 Over the preceding decades, extensive experimental and theoretical investigations have been diligently pursued concerning organic materials, owing to their compelling physicochemical attributes and marked nonlinear optical properties. 6 Additionally, organic materials exhibit a pronounced molecular hyperpolarizability, unveiling captivating nonlinear optical (NLO) phenomena that have spurred researchers to advance their development.…”

“…The predominant factor contributing to the prevalence of organic materials can be attributed to their innate molecular charge exchange capabilities, which underlie the realization of significant nonlinear optical responses. Typically, the structures of organic NLO materials incorporate donor–acceptor π-electron conjugated systems, introducing asymmetry into electronic distributions and thereby amplifying electron mobility, consequently enhancing the material’s optical nonlinearity . Moreover, organic NLO materials, characterized by hydrogen bonding and weak van der Waals interactions, maintain a notable degree of electron delocalization.…”

“…Typically, the structures of organic NLO materials incorporate donor−acceptor π-electron conjugated systems, introducing asymmetry into electronic distributions and thereby amplifying electron mobility, consequently enhancing the material's optical nonlinearity. 4 Moreover, organic NLO materials, characterized by hydrogen bonding and weak van der Waals interactions, maintain a notable degree of electron delocalization. This heightened delocalization contributes to the material's improved optical nonlinearity as π-electrons become dispersed and transition between the donor and acceptor assemblies situated at opposing ends of the molecule.…”

“…Nonlinear optical materials remain highly sought-after in the ever-expanding domain of nonlinear optical (NLO) research, particularly in the context of all solid–state lasers (ASSLs) used for optical parametric oscillators (OPOs) and frequency communication . Recent years have witnessed dedicated research efforts directed toward NLO materials, driven by their considerable potential across a spectrum of applications encompassing frequency mixing, optical switching, electro-optical modulation, optical telecommunications, photonics, terahertz technology, and laser devices. , Of noteworthy significance is the growing prominence of organic NLO materials within industries such as optoelectronics and photonics, where they find utility in diverse realms, including optical computing, frequency conversion, electro-optic modulation, data storage, optical information processing, and telecommunications. , Over the preceding decades, extensive experimental and theoretical investigations have been diligently pursued concerning organic materials, owing to their compelling physicochemical attributes and marked nonlinear optical properties …”