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- W2901784823 abstract "In this work we investigate the crystal growth and the characterization of Thiourea 4 dimethyl aminobenzaldehyde (TDA) crystal. The Molecular geometry shows good agreement with Experimental and Theoretical (HF and DFT) bond lengths and bond angles. From X-ray diffraction studies it shows that the structure belongs to monoclinic structure and experimental, refinement data also discussed. Hirshfeld surface analysis used to clarify the intermolecular interactions in a visual manner. Vibrational assignments of TDA crystal is discussed by FT-IR and FT-Raman spectroscopic studies. The assignments are compared with Density Functional Theory calculation and it shows good agreement with experimental data. The Frontier molecular orbital energy gap is found by TD-DFT method with HOMO-LUMO calculation. The Third order NLO studies for TDA organic crystal is done by Z-scan technique and Optical parameters like Non linear and Linear refractive index are calculated." @default.
- W2901784823 created "2018-11-29" @default.
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- W2901784823 date "2019-03-01" @default.
- W2901784823 modified "2023-10-16" @default.
- W2901784823 title "Crystal growth, Hirshfeld surface analysis, DFT study and third order NLO studies of thiourea 4 dimethyl aminobenzaldehyde" @default.
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- W2901784823 doi "https://doi.org/10.1016/j.molstruc.2018.11.067" @default.
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