2024-03-28T15:04:08Z
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