2026-05-22T19:59:46Z https://www.eurjchem.com/index.php/eurjchem/oai

oai:ojs.www.eurjchem.com:article/2067 2021-06-30T09:49:14Z eurjchem:ART driver

Synthesis and detailed characterization of a newly synthesized chalcone, 3-(2,5-dimethoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one Jayappa, Madhu Kumar Dogganal Akhileshwari, Prabhuswamy Sridhar, Mandayam Anandalwar Nagarajappa, Lohith Tumakuru Nagaraju, Shivegowda Raghavendra, Subrayachar Jayappa, Manasa Dogganal Chalcone Single crystal structure Reduced density gradient Hirshfeld surface analysis Frontier molecular orbitals Molecular electrostatic potential Chalcones are the main component of some natural compounds. The title compound, 3-(2,5-dimethoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one, was synthesized and characterized. The compound (C21H18O3) crystallizes in the triclinic system with the space group of P-1 (no. 2), a = 7.7705(4) Å, b = 10.2634(6) Å, c = 11.2487(6) Å, α = 79.655(5)°, β = 81.500(5)°, γ = 68.039(5)°, V = 815.28(9) Å3, Z = 2, T = 293(2) K, μ(MoKα) = 0.086 mm-1, Dcalc = 1.297 g/cm3, 9126 reflections measured (4.318° ≤ 2Θ ≤ 52.728°), 3302 unique (Rint = 0.0466, Rsigma = 0.0528) which were used in all calculations. The final R1 was 0.0568 (I > 2σ(I)) and wR2 was 0.1667 (all data). The crystal structure is stabilized by both short C-H···O inter- and intra-molecular interactions. In addition, the crystal structure is reinforced by π-π interactions. Hirshfeld surface analysis confirmed the presence of C-H···O intermolecular interactions. The two-dimensional fingerprint plots are used to visualize the individual interactions present in the molecule. DFT calculations were performed to know the energy levels of the frontier molecular orbitals (HOMO-LUMO). The energy gap between the frontier molecular orbitals shows the kinetic stability of the molecule. The chemical reactive sites are observed by generating MEP surface. Non-covalent interactions (NCIs) are analyzed using reduced density gradient (RDG) analysis. Atlanta Publishing House LLC 2021-03-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/2067 10.5155/eurjchem.12.1.69-76.2067 European Journal of Chemistry; Vol. 12 No. 1 (2021): March 2021; 69-76 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2067/pdf_2067 https://www.eurjchem.com/index.php/eurjchem/article/view/2067/2683 Copyright (c) 2021 Authors