Quantum computational investigation into the optoelectronic and NLO properties of C8H8O3.C3H7NO2 single crystal

Abstract

A nonlinear optical material, characterized by delocalized π-π* orbital electrons, was successfully synthesized from a mixture of C 8 H 8 O 3 and C 3 H 7 NO 2 [D-alanine and d-mandelic acid (DADM)] using the slow evaporation solution growth technique at ambient temperature with water as the solvent. Single crystal X-ray diffraction confirmed the structure of the resulting amino acid salts. FTIR spectroscopic studies initially identified the presence of expected functional groups. Evaluated the optical band gap and assessed the optical quality through a UV–visible spectral study. Recorded the fluorescence emission spectrum and calculated the lifetime. The second order and third-order nonlinear optical response of DADM was confirmed by Kurtz-Perry and Z-scan technique. Theoretical characterization of DADM , including geometrical parameters, vibrational aspects, electronic properties, and chemical shifts, was conducted using Density Functional Theory (DFT) with the B3LYP/6–311++ G (d,p) basis set. The impact of different solvents on electronic properties was explored. Time-Dependent Density Functional Theory (TD-DFT) methods were employed to analyze electronic spectra in various solvents, such as polar ones (ethanol, dimethyl sulfoxide (DMSO), and water) and nonpolar-solvents (chloroform, cyclohexane, and toluene), as well as in the gas phase. Besides, Hirshfeld surface and Molecular Electrostatic Potential (MEP) surface analysis was utilized to gain insights into the reactive sites within the molecular structures of DADM . Topological studies using the Multiwfn software further elucidated binding sites and weak interactions in DADM . In addition, a molecular docking analysis was performed to assess potential biological activity against the SARS-nCoV-2 M pro protein, supporting the antiviral effectiveness of these compounds.

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