AI Article Synopsis
- - The study explores the nonlinear optical properties of a new pyrimidine derivative, PMMS, confirmed through X-ray diffraction and geometry optimization methods.
- - Key interactions were analyzed, showing enhanced NLO behavior in PMMS, with a noteworthy improvement in third-order nonlinear susceptibility compared to known chalcone derivatives.
- - Additionally, PMMS demonstrates potential as a potent acetylcholinesterase inhibitor, suggesting its use in treating neurodegenerative diseases like Alzheimer's and underscoring its promise in both optical and pharmaceutical fields.
Article Abstract
This study investigates the nonlinear optical (NLO) properties of a newly synthesized pyrimidine derivative, -(4-(4-fluorophenyl)-6-isopropyl-5-(methoxymethyl)pyrimidin-2-yl)--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 ( ) 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.
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|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11589812 | PMC |
| http://dx.doi.org/10.1039/d4ra05681g | DOI Listing |
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