Abstract
The objective of this research is to conduct both experimental and theoretical analyses on the synthesis and characterization of a new coumarin derivative known as 4-phenylcoumarin-7-yl-methacrylate (PCMA). To accomplish this, several methods including 1H-NMR, FT-IR, and UV-visible spectroscopy were employed, and atomic charges and bond parameters were calculated using the DFT-B3LYP/6-311G++(d,p) basis set. Additionally, topological properties such as Electron Localized Function, Localized Orbital Locator and Non-Covalent interactions (RDG-NCI) were thoroughly examined. The TD-DFT approach was used to calculate the UV-Vis absorption technique in various solvent media, and the Light Harvesting Efficiency was also investigated. An analysis of Frontier Molecular Orbitals (FMO), Molecular Electrostatic Potential (MEP), and Average Local Ionization Energy (ALIE) simulations were conducted to identify the optimal sites for both electrophilic and nucleophilic attacks. Nonlinear Optical (NLO) behavior was also examined by determining the dipole moment (μ), the linear polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ) through the use of the same basis set. To better understand molecular stability and interactions, Natural Bond Orbital (NBO) analysis was performed, providing insights into hyperconjugative interactions, charge delocalization, and electron density (ED) among the molecular components. Electron-hole and TDM analysis were also conducted to investigate the various types of electron-excited states. This research will additionally explore the drug-likeness and docking potential of PCMA, with the goal of determining its suitability as a potential candidate for cancer treatment. This comprehensive study offers valuable insights into the structural, electronic, and biological properties of 4-phenylcoumarin-7-yl-methacrylate (PCMA).
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