Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
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.
Vise andre og tillknytning
2016 (engelsk)Inngår i: Research on chemical intermediates (Print), ISSN 0922-6168, E-ISSN 1568-5675, Vol. 42, nr 5, s. 4497-4511Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2016. Vol. 42, nr 5, s. 4497-4511
HSV kategori
Forskningsprogram
Gränsytors kemi
Identifikatorer
URN: urn:nbn:se:ltu:diva-10063DOI: 10.1007/s11164-015-2292-yISI: 000373617700035Scopus ID: 2-s2.0-84974848902Lokal ID: 8d0665f2-f6e1-4ee6-8b65-cc0a6edc5e8cOAI: oai:DiVA.org:ltu-10063DiVA, id: diva2:983003
Merknad
Validerad; 2016; Nivå 2; 20151008 (andbra)Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2018-07-10bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Personposter BETA

Gowda, Vasantha

Søk i DiVA

Av forfatter/redaktør
Gowda, Vasantha
Av organisasjonen
I samme tidsskrift
Research on chemical intermediates (Print)

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 256 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf