S. A. Bhat, A. Dar, S. Ahmad
Oct 5, 2017
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Journal
Journal of Molecular Structure
Abstract
Abstract The compound 3-((ethylthio)(4-nitrophenyl)methyl)-1H-indole was synthesized at room temperature through one-pot three-component reaction from 1H-indole, 4-nitrobenzaldehyde, and ethanethiol using hydrated ferric sulfate as a Lewis acid catalyst. The structure was characterised by single crystal XRD, FTIR (4000–400 cm −1 ), FT-Raman (4000–50 cm −1 ) and 1 H and 13 C NMR analysis. The compound crystallizes in the monoclinic with volume 3238.3(9) A 3 . The experimental vibrational data find the theoretical support through anharmonic frequency calculations using DFT/B3LYP level of theory in combination with 6-31G(d,p) basis set. It is observed that the predicted geometry well reproduces the XRD structural parameters. The experimental 1 H and 13 C NMR spectra in CDCl 3 solvent and the simulated spectra predicted using gauge independent atomic orbital (GIAO) approach are also found in agreement with each other. HOMO–LUMO, MEP, atomic charges and various other thermodynamic and NLO properties of the title molecule are also reported in this paper.