R. N. Singh, Poonam Rawat, V. Baboo
Apr 5, 2015
Citations
0
Influential Citations
10
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract As part of study of pyrrole–chalcone, ethyl 4-[3-(4-chloro-phenyl)-acryloyl]-3,5-dimethyl-1 H -pyrrole-2-carboxylate (ECADPC) and ethyl 3,5-dimethyl-4-[3-(3-nitro-phenyl)-acryloyl]-1 H -pyrrole-2-carboxylate (EDNAPC) have been synthesized by Claisen–Schmidt condensation using chloro- and nitro- substituted aromatic aldehyde and ethyl 3,5-dimetyl-4-acetyl-1 H -pyrrole-2-carboxylate. The products were characterized by 1 H NMR, UV–Visible, FT-IR spectroscopic methods and Quantum chemical calculations. Conformational analysis, normal mode frequencies and corresponding vibrational assignments based on potential energy distribution study revealed that ECADPC and EDNAPC exist in dimer form in solid state. ‘Quantum theory of Atoms in molecules’ (QTAIM) analysis has been performed to know the strength of intra- and intermolecular interactions. The UV–Visible spectra study reveals that the compounds are almost transparent in the visible region. Angular distribution of the probability density for population conformational analysis of ECADPC and EDNAPC are determined by analysis of the potential energy surface (PES). The calculated static first hyperpolarizability ( β 0 ) value for monomers of ECADPC and EDNAPC are 17.078 × 10 −30 and 2.344 × 10 −30 esu respectively, infers ECADPC to be more suitable for non-linear optical (NLO) response than EDNAPC. The electronic descriptors analysis predicts the nature of local reactive sites within the molecule.