Matches in SemOpenAlex for { <https://semopenalex.org/work/W3046355844> ?p ?o ?g. }
Showing items 1 to 84 of
84
with 100 items per page.
- W3046355844 endingPage "100062" @default.
- W3046355844 startingPage "100062" @default.
- W3046355844 abstract "Abstract A pyrazolone based novel Schiff base, 4-(4-benzyloxybenzalidene) amino-2,3-dimethyl-1-phenyl-3-pyrazolo-5-one (L) was synthesized by appropriate synthetic route. It was characterized by elemental-, SCXRD-, FT-IR-, UV/Vis-, ESI-MS-, and Thermogravimetric analyses. Density Functional Theory (DFT) calculations were carried out to obtain the ground state optimized geometry of the molecule using the B3LYP method and the 6-311++G(d,p) Basis set. Calculated geometrical parameters and spectroscopic information agreed well with the single crystal X-ray data. Reactivity (Fukui functions), electronic properties (HOMO-LUMO) and surface properties (MEP and Hirshfeld) were also studied to establish the nature of the electrophilic- and nucleophilic sites and the interactions within the crystal structure of the compound. UV–Vis spectral- and molecular orbital distribution analyses ensured the UV filter activity of the compound. The computed hyperpolarizability showed that the compound might be used for non-linear optical (NLO) applications in the near future." @default.
- W3046355844 created "2020-08-07" @default.
- W3046355844 creator A5008163394 @default.
- W3046355844 creator A5008820868 @default.
- W3046355844 creator A5032365829 @default.
- W3046355844 creator A5043186420 @default.
- W3046355844 creator A5057725405 @default.
- W3046355844 creator A5062032866 @default.
- W3046355844 date "2020-01-01" @default.
- W3046355844 modified "2023-10-03" @default.
- W3046355844 title "Synthesis, structural characterization, Hirshfeld surface and DFT based reactivity, UV filter and NLO studies of Schiff base analogue of 4-aminoantipyrine" @default.
- W3046355844 cites W1905183855 @default.
- W3046355844 cites W1968339413 @default.
- W3046355844 cites W1996905206 @default.
- W3046355844 cites W2009458392 @default.
- W3046355844 cites W2012488984 @default.
- W3046355844 cites W2013110338 @default.
- W3046355844 cites W2013176211 @default.
- W3046355844 cites W2020001534 @default.
- W3046355844 cites W2023271753 @default.
- W3046355844 cites W2024125874 @default.
- W3046355844 cites W2029525732 @default.
- W3046355844 cites W2029592600 @default.
- W3046355844 cites W2147919092 @default.
- W3046355844 cites W2169678694 @default.
- W3046355844 cites W2984122015 @default.
- W3046355844 doi "https://doi.org/10.1016/j.rechem.2020.100062" @default.
- W3046355844 hasPublicationYear "2020" @default.
- W3046355844 type Work @default.
- W3046355844 sameAs 3046355844 @default.
- W3046355844 citedByCount "12" @default.
- W3046355844 countsByYear W30463558442021 @default.
- W3046355844 countsByYear W30463558442022 @default.
- W3046355844 countsByYear W30463558442023 @default.
- W3046355844 crossrefType "journal-article" @default.
- W3046355844 hasAuthorship W3046355844A5008163394 @default.
- W3046355844 hasAuthorship W3046355844A5008820868 @default.
- W3046355844 hasAuthorship W3046355844A5032365829 @default.
- W3046355844 hasAuthorship W3046355844A5043186420 @default.
- W3046355844 hasAuthorship W3046355844A5057725405 @default.
- W3046355844 hasAuthorship W3046355844A5062032866 @default.
- W3046355844 hasBestOaLocation W30463558441 @default.
- W3046355844 hasConcept C142724271 @default.
- W3046355844 hasConcept C171250308 @default.
- W3046355844 hasConcept C185592680 @default.
- W3046355844 hasConcept C188027245 @default.
- W3046355844 hasConcept C192562407 @default.
- W3046355844 hasConcept C204787440 @default.
- W3046355844 hasConcept C2776428424 @default.
- W3046355844 hasConcept C2776910235 @default.
- W3046355844 hasConcept C2780841128 @default.
- W3046355844 hasConcept C71924100 @default.
- W3046355844 hasConceptScore W3046355844C142724271 @default.
- W3046355844 hasConceptScore W3046355844C171250308 @default.
- W3046355844 hasConceptScore W3046355844C185592680 @default.
- W3046355844 hasConceptScore W3046355844C188027245 @default.
- W3046355844 hasConceptScore W3046355844C192562407 @default.
- W3046355844 hasConceptScore W3046355844C204787440 @default.
- W3046355844 hasConceptScore W3046355844C2776428424 @default.
- W3046355844 hasConceptScore W3046355844C2776910235 @default.
- W3046355844 hasConceptScore W3046355844C2780841128 @default.
- W3046355844 hasConceptScore W3046355844C71924100 @default.
- W3046355844 hasFunder F4320328625 @default.
- W3046355844 hasFunder F4320334921 @default.
- W3046355844 hasLocation W30463558441 @default.
- W3046355844 hasOpenAccess W3046355844 @default.
- W3046355844 hasPrimaryLocation W30463558441 @default.
- W3046355844 hasRelatedWork W2316585723 @default.
- W3046355844 hasRelatedWork W2363266892 @default.
- W3046355844 hasRelatedWork W2519598100 @default.
- W3046355844 hasRelatedWork W2604815450 @default.
- W3046355844 hasRelatedWork W2792844898 @default.
- W3046355844 hasRelatedWork W2884931581 @default.
- W3046355844 hasRelatedWork W2899084033 @default.
- W3046355844 hasRelatedWork W2915311469 @default.
- W3046355844 hasRelatedWork W3008718849 @default.
- W3046355844 hasRelatedWork W3120049589 @default.
- W3046355844 hasVolume "2" @default.
- W3046355844 isParatext "false" @default.
- W3046355844 isRetracted "false" @default.
- W3046355844 magId "3046355844" @default.
- W3046355844 workType "article" @default.