Investigation of the linear and nonlinear optical properties in the crystalline phase of a pyrimidine derivative—a potential nonlinear optical material: analysis of its structure, reactivity, and docking studies

Abstract

This study investigates the nonlinear optical (NLO) properties of a newly synthesized pyrimidine derivative, N-(4-(4-fluorophenyl)-6-isopropyl-5-(methoxymethyl)pyrimidin-2-yl)-N-methylmethanesulfonamide (PMMS), with potential applications in advanced optical devices. The structure of PMMS was confirmed by single-crystal X-ray diffraction (SCXRD), and its geometry was optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. Key intermolecular interactions were analyzed using Hirshfeld surface analysis and 2D-fingerprint plots. Nonlinear optical properties, such as polarizability and hyperpolarizability, were investigated using an iterative electrostatic embedding method, showing significant enhancement in NLO behavior in the crystalline environment. PMMS exhibited a third-order nonlinear susceptibility (χ³) superior to known chalcone derivatives, highlighting its potential for optical and photonic applications. Additionally, molecular docking studies revealed the potential of PMMS as a strong acetylcholinesterase (AChE) inhibitor, suggesting its possible therapeutic applications in treating neurodegenerative diseases, such as Alzheimer's. This study provides foundational insights into the NLO properties and bioactivity of PMMS, positioning it as a promising material for future optical technologies and pharmaceutical developments.