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Structural, spectral, and theoretical investigations of 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
Department of Studies in Chemistry, Mangalagangotri, Mangalore University, Konaje.
Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Kemiteknik.ORCID-id: 0000-0001-9577-6845
Department of Studies in Chemistry, Mangalagangotri, Mangalore University, Konaje.
Institution of Excellence, Vijnana Bhavana, Manasagangotri, University of Mysore.
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2016 (Engelska)Ingår i: Research on chemical intermediates (Print), ISSN 0922-6168, E-ISSN 1568-5675, Vol. 42, nr 5, s. 4497-4511Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The present research work has focused on combined experimental and theoretical studies of one of the biologically important pyrazole-4-carboxylic acid derivatives, viz. 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (C11H10N2O2). The starting material 5-methyl-1-phenyl-1H-4-pyrazolecarboxylate (1) was obtained by the cyclocondensation of ethyl acetoacetate, N,N-dimethylformamide dimethyl acetal (DMF-DMA), and phenylhydrazine, which upon basic hydrolysis yielded the corresponding acid (2). The target compound (2) was characterized by 1H and 13C NMR (solution in DMSO), Fourier transform infrared (FT-IR) spectroscopy, thermo gravimetric analysis, and by single-crystal X-ray diffraction technique. The single crystals of compound (2) were obtained at room temperature by slow evaporation of ethanol as solvent and crystallized in the space group P2 1/n of monoclinic system. The experimental FT-IR and 1H and 13C NMR chemical shifts have been compared to those calculated by means of density functional theory (DFT) at the B3LYP/TZ2P level of theory. The continuum-like screening model was used for geometry optimization of a single molecule and for subsequent calculations of NMR shielding constants in solution (DMSO). Finally, the HOMO–LUMO energy levels were also constructed to study the electronic transition within the molecule by time-dependent TD-DFT method.

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2016. Vol. 42, nr 5, s. 4497-4511
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URN: urn:nbn:se:ltu:diva-10063DOI: 10.1007/s11164-015-2292-yISI: 000373617700035Scopus ID: 2-s2.0-84974848902Lokalt ID: 8d0665f2-f6e1-4ee6-8b65-cc0a6edc5e8cOAI: oai:DiVA.org:ltu-10063DiVA, id: diva2:983003
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Validerad; 2016; Nivå 2; 20151008 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2018-07-10Bibliografiskt granskad

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