Synthesis, molecular structure, spectroscopic characterization and quantum chemical calculation studies of (2E)-1-(5-chlorothiophen-2-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

• The single crystal XRD and FT-Raman analysis of title compound were reported.
• UV–Vis spectra were recorded and compared with calculated values.
• Thermodynamic functions also calculated.
• DFT method was used to predict the structural and spectroscopic parameters.

High quality single crystal of efficient novel nonlinear optical (NLO) chalcone derivative (2E)-1-(5-chlorothiophen-2-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one crystal has been grown and its structure has been characterized by Fourier Transform Infrared (4000–400 cm−1), Fourier Transform Raman (3500–50 cm−1) and single-crystal X-ray diffraction techniques. The vibrational wavenumbers were computed using Density Functional Theory (DFT) and are assigned with the help of potential energy distribution (PED) method. The geometrical parameters of the title compound obtained from X-ray diffraction (XRD) studies are compared with the calculated (DFT) values using 6-31G(d,p) basis set. Stability of the molecule, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed by Time Dependent Density Functional Theory (TD-DFT) and the relocation of the electron density was determined. Nonlinear optical (NLO) properties were also investigated. The Time Dependent Density Functional Theory (TD-DFT) method has been used to calculate energies, oscillator strengths of electronic singlet–singlet transitions and the absorption wavelengths. The Higher occupied molecular orbital (HOMO) and the Lower unoccupied molecular orbital (LUMO) analysis are used to determine the charge transfer within the molecule. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR, FT-Raman and Ultra Violet–visible spectrometry (UV–Vis).

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