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. PM

SUBMITTER: Potla KM 

PROVIDER: S-EPMC11589812 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature