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Synthesis, crystal structure elucidation, Hirshfeld surface analysis, 3D energy frameworks and DFT studies of 2-(4-fluorophenoxy) acetic acid Prabhuswamy, Akhileshwari Mohammed, Yasser Hussein Eissa Al-Ostoot, Fares Hezam Venkatesh, Geetha Doddanahalli Anandalwar, Sridhar Mandayam Khanum, Shaukath Ara Krishnappagowda, Lokanath Neratur DFT MEP HOMO-LUMO Crystal structure Phenoxyacetic acid Hirshfeld surface analysis The compound 2-(4-fluorophenoxy) acetic acid was synthesized by refluxing, 4-fluoro-phenol as a starting material with ethyl chloroacetate in acetone as solvent. The compound crystallizes in the monoclinic crystal system with the space group P21/c. Crystal data for C8H7FO3, a = 13.3087(17) Å, b = 4.9912(6) Å, c = 11.6018(15) Å, β = 104.171(4)°, V = 747.21(16) Å3, Z = 4, T = 293(2) K, μ(CuKα) = 1.142 mm-1, Dcalc = 1.512 g/cm3, 8759 reflections measured (13.72° ≤ 2Θ ≤ 130.62°), 1246 unique (Rint = 0.0528) which were used in all calculations. The final R1 was 0.0458 (>2sigma(I)) and wR2 was 0.1313 (all data). The structure was stabilized by C-H···O and C-H···Cg interactions. The intermolecular interactions in the crystal were studied using Hirshfeld surface analysis. 3D energy frameworks were computed to visualize the packing modes. DFT calculations were performed. The FMOs were studied to estimate the kinetic stability and reactivity of the molecule. The MEP surface was generated to investigate the charge distribution and chemical reactive sites in the molecule. Atlanta Publishing House LLC 2021-09-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/2099 10.5155/eurjchem.12.3.304-313.2099 European Journal of Chemistry; Vol. 12 No. 3 (2021): September 2021; 304-313 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2099/pdf_2099 https://www.eurjchem.com/index.php/eurjchem/article/view/2099/2710 Copyright (c) 2021 Authors