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• W2891617550 abstract "A new chalcone derivative namely, (E)-3-(4-Bromothiophen-2-1-(3-nitrophenyl)prop-2-en-1-one was successfully synthesized using Claisen-Schmidt condensation reaction method. The compound crystallized in the orthorhombic, Pnma space group. The synthesized molecule was well characterized using spectroscopic techniques of Fourier Transform Infrared (FTIR), Nuclear Magnetic Resonance (NMR) and Ultraviolet-Visible (UV-Vis) absorption. Molecular and crystal structures were determined by single crystal X-ray diffraction method. The molecular geometry obtained from X-ray structure determination was further optimized by Density Functional Theory (DFT) using B3LYP/6-311++G(d,p) basis set in the ground state to calculate the vibrational wavenumbers and isotropic chemical shifts. TD-DFT/B3LYP method has been employed to calculate the electronic properties and frontier molecular orbital (FMO). The discrepancies between experimental and theoretical values are due to the fact that the molecule is calculated as an isolated molecule in the gaseous phase. The intermolecular interactions in the solid state contribute to the comformational changes of the molecular structure and the subsequently the crystal structure." @default.
• W2891617550 created "2018-09-27" @default.
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• W2891617550 date "2018-08-01" @default.
• W2891617550 modified "2023-09-23" @default.
• W2891617550 title "Molecular Structure Investigation On Organic Chalcone Derivative of (E)-3-(4-Bromothiophen-2-1-(3-nitrophenyl)prop-2-en-1-one: A Combined Experimental and Theoretical Study" @default.
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• W2891617550 doi "https://doi.org/10.1088/1742-6596/1083/1/012046" @default.
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