Synthesis, spectroscopic characterization, XRD crystal structure, DFT and antimicrobial study of (2E)-3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one

doi:10.1007/s42452-020-2923-9

Paper

Synthesis, spectroscopic characterization, XRD crystal structure, DFT and antimicrobial study of (2E)-3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one

Published Jul 15, 2020 · N. V. Sadgir, Sunil L. Dhonnar, B. Jagdale

SN Applied Sciences

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14

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Abstract

AbstractThe single crystal of synthesized (2E)-3-(2, 6-dichlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one is characterized by FT-IR, UV–visible, ^1H NMR, HRMS techniques. The molecular structure was elucidated by using single-crystal X-ray diffraction technique. The title compound crystallizes in the orthorhombic crystal system of P-2_1 2_1 2_1 space group where the unit cell parameters are a = 6.4704 (4) Å, b = 12.9304 (8) Å, c = 16.7181 (11) Å, α = 90°, β = 90°, γ = 90° and Z = 4. The molecular geometry, vibrational frequencies (FT-IR) of title compound have been calculated using the DFT/(B3LYP) method with 6-311++ G (d, p) basis set and compared with the experimental data which shows good agreement. TD-DFT approach is used to compute the UV–visible spectrum. The HOMO–LUMO energy gap, experimentally (4.1096) and theoretically calculated (4.09096) are nearly same. The chemical reactivity parameters have also been studied. The results obtained from the DFT analysis show good agreement with experimental data. The synthesized compound was also screened for antimicrobial activity and it shows moderate antimicrobial activity.Graphic abstract(2E)-3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is prepared and characterize with single crystal diffraction technique. The properties were theoretically and experimentally studied and results show good agreement. Synthesized compound possesses moderate antimicrobial activity against selected pathogens for study.

Study Snapshot

The synthesized compound (2E)-3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one shows moderate antimicrobial activity against selected pathogens.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

Paper

Synthesis, spectroscopic characterization, XRD crystal structure, DFT and antimicrobial study of (2E)-3-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one

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