Matches in SemOpenAlex for { <https://semopenalex.org/work/W2927861572> ?p ?o ?g. }
Showing items 1 to 79 of
79
with 100 items per page.
- W2927861572 endingPage "110675" @default.
- W2927861572 startingPage "110675" @default.
- W2927861572 abstract "Abstract This paper demonstrates the structural and spectral characteristics of conjugated pyrazoles 3-(p-N,N dimethyl aminophenyl)-5-phenyl-1H-pyrazole (DAPP) and 3-(p-nitrophenyl)-5-phenyl-1H-pyrazole (NPP), with particular attention to the influence of functional group on their tautomeric behaviour and energy band gaps. The HOMO-LUMO transitions, frontier molecular orbitals, dipole moment, and electron charges distribution were computed using density functional theory (DFT) for each tautomer. The absorption and transmission spectra were experimentally obtained under certain solutions and concentration. The results showed that functional groups play a significant role in the formation of tautomers. Further, the energy gap for NPP was calculated experimentally and found to be 3.79 eV. The energy gap was increased substantially by replacing nitro group with N,N-dimethylamino group (DAPP) to be 3.99 eV. The theoretical calculations results were completely agreed with the experimental data, and proved for the first time, proton transfer from nitrogen to carbon with loss of aromaticity in pyrazole dye." @default.
- W2927861572 created "2019-04-11" @default.
- W2927861572 creator A5008211122 @default.
- W2927861572 creator A5012187646 @default.
- W2927861572 creator A5024647162 @default.
- W2927861572 creator A5072247080 @default.
- W2927861572 date "2019-08-01" @default.
- W2927861572 modified "2023-10-01" @default.
- W2927861572 title "Experimental and theoretical study of the structure, frontier molecular orbital, tautomerism and spectral analysis of 3-(p-substituted phenyl)-5-phenyl-1H-pyrazole" @default.
- W2927861572 cites W2010991346 @default.
- W2927861572 cites W2028046413 @default.
- W2927861572 cites W2046229956 @default.
- W2927861572 cites W2090006202 @default.
- W2927861572 cites W2090621791 @default.
- W2927861572 cites W2106824077 @default.
- W2927861572 cites W2616293111 @default.
- W2927861572 cites W2744233384 @default.
- W2927861572 cites W2751046443 @default.
- W2927861572 cites W2774937575 @default.
- W2927861572 cites W2782778925 @default.
- W2927861572 cites W2791020749 @default.
- W2927861572 cites W2793765706 @default.
- W2927861572 cites W2808750028 @default.
- W2927861572 cites W2886598183 @default.
- W2927861572 cites W2888130942 @default.
- W2927861572 cites W2896202938 @default.
- W2927861572 cites W2897122330 @default.
- W2927861572 cites W2898188570 @default.
- W2927861572 cites W2903096379 @default.
- W2927861572 cites W3210437890 @default.
- W2927861572 doi "https://doi.org/10.1016/j.molliq.2019.03.134" @default.
- W2927861572 hasPublicationYear "2019" @default.
- W2927861572 type Work @default.
- W2927861572 sameAs 2927861572 @default.
- W2927861572 citedByCount "8" @default.
- W2927861572 countsByYear W29278615722019 @default.
- W2927861572 countsByYear W29278615722021 @default.
- W2927861572 countsByYear W29278615722022 @default.
- W2927861572 crossrefType "journal-article" @default.
- W2927861572 hasAuthorship W2927861572A5008211122 @default.
- W2927861572 hasAuthorship W2927861572A5012187646 @default.
- W2927861572 hasAuthorship W2927861572A5024647162 @default.
- W2927861572 hasAuthorship W2927861572A5072247080 @default.
- W2927861572 hasConcept C111233374 @default.
- W2927861572 hasConcept C139358910 @default.
- W2927861572 hasConcept C147597530 @default.
- W2927861572 hasConcept C178790620 @default.
- W2927861572 hasConcept C185592680 @default.
- W2927861572 hasConcept C2777682936 @default.
- W2927861572 hasConcept C32909587 @default.
- W2927861572 hasConcept C71240020 @default.
- W2927861572 hasConceptScore W2927861572C111233374 @default.
- W2927861572 hasConceptScore W2927861572C139358910 @default.
- W2927861572 hasConceptScore W2927861572C147597530 @default.
- W2927861572 hasConceptScore W2927861572C178790620 @default.
- W2927861572 hasConceptScore W2927861572C185592680 @default.
- W2927861572 hasConceptScore W2927861572C2777682936 @default.
- W2927861572 hasConceptScore W2927861572C32909587 @default.
- W2927861572 hasConceptScore W2927861572C71240020 @default.
- W2927861572 hasLocation W29278615721 @default.
- W2927861572 hasOpenAccess W2927861572 @default.
- W2927861572 hasPrimaryLocation W29278615721 @default.
- W2927861572 hasRelatedWork W1975375247 @default.
- W2927861572 hasRelatedWork W1983216037 @default.
- W2927861572 hasRelatedWork W1988907816 @default.
- W2927861572 hasRelatedWork W2030815886 @default.
- W2927861572 hasRelatedWork W2056742545 @default.
- W2927861572 hasRelatedWork W2120020417 @default.
- W2927861572 hasRelatedWork W2154091956 @default.
- W2927861572 hasRelatedWork W2927861572 @default.
- W2927861572 hasRelatedWork W2949147098 @default.
- W2927861572 hasRelatedWork W3146681520 @default.
- W2927861572 hasVolume "287" @default.
- W2927861572 isParatext "false" @default.
- W2927861572 isRetracted "false" @default.
- W2927861572 magId "2927861572" @default.
- W2927861572 workType "article" @default.