Synthesis, spectroscopic characterization and computational studies of 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate by density functional theory

• Molecular structure of title compound is reported using DFT and X-ray analysis.
• NLO investigation reveals the title compound a strong candidate for SHG.
• IR and NMR spectra are computed using DFT approach.
• Band structure and TDOS along with PDOS are plotted.

The title compound, 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate, has been synthesized and characterized using experimental FTIR, 1H and 13C NMR, single crystal XRD and various theoretical methods (FTIR, NMR, electronic and band gap studies). The compound crystallizes in monoclinic space group P21/c with a = 8.176 (2) Å, b = 7.82 (2) Å, c = 2.952 (6) Å, β = 91.330 (4)° and Z = 4. The initial coordinate geometry obtained by XRD is further used to obtain the optimized ground state geometry of the investigated compound using HF and DFT/B3LYP/6-311++G(2d,2p) level of theory. Geometrical parameters, vibrational frequencies, (GIAO) 1H and 13C NMR chemical shifts have been calculated theoretically using the optimized ground state geometry. Apart from this, density of states of different atoms, total density of states and band gap studies have also been successfully studied using theoretical models.

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