FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4225125948> ?p ?o ?g. }

• W4225125948 endingPage "133195" @default.
• W4225125948 startingPage "133195" @default.
• W4225125948 abstract "Herein, 2-phenylpyrimidine-4, 6-diamine (PPD) was selected to extensively investigate its experimental, spectroscopic (FT-IR, FT-Raman, UV–vis, and 1H NMR) and molecular electronic properties based on first principle density functional theory (DFT) and time-dependent density functional theory (TD-DFT) in gas and solutions. All computational calculations of the studied structure was performed at the B3LYP/6–311++G(d,p) theoretical level. A detailed vibrational energy distribution analysis of the vibrational frequencies of PPD was also investigated in gas and different solvents and appropriately compared with the experimental data. Also, changes in the spectroscopic responsiveness, absorptivity and stability of the studied structure in different solvents (water, ethanol, and chloroform) were equally considered to appraise and comprehend any changes in properties with changes in solvent permittivity. Molecular electronic properties such as FMO, NBO and NLO were as well computed in different solvents to understand the reactivity, stabilization mechanism and optical activity of the studied molecule. The NH2 stretching and bending deformations were calculated and assigned between 3589 and 3707 cm−1, and 1576–1646 cm−1 respectively. Similarly, other functional groups and vibrations were assigned as appropriate. These peaks were observed to be red shifted with solvent permittivity and polarity. A comparison of the experimental frequencies and computed wavenumbers showed excellent conformity. The theoretically computed geometric parameters were able to replicate the experimentally obtained data to a greater extent. All computations prompt PPD to be stable and more reactive in polar solvents than non-polar solvents and suggest its suitability in diverse applications ." @default.
• W4225125948 created "2022-05-01" @default.
• W4225125948 creator A5008147742 @default.
• W4225125948 creator A5011808170 @default.
• W4225125948 creator A5024502122 @default.
• W4225125948 creator A5029418268 @default.
• W4225125948 creator A5029785388 @default.
• W4225125948 creator A5032888869 @default.
• W4225125948 creator A5033044040 @default.
• W4225125948 creator A5041817918 @default.
• W4225125948 creator A5060845507 @default.
• W4225125948 creator A5067693089 @default.
• W4225125948 creator A5088558568 @default.
• W4225125948 date "2022-09-01" @default.
• W4225125948 modified "2023-10-17" @default.
• W4225125948 title "Spectroscopic and molecular electronic property investigation of 2-phenylpyrimidine-4, 6-diamine via 1H NMR, UV–vis, FT-Raman, FT-IR, and DFT approach" @default.
• W4225125948 cites W1965173894 @default.
• W4225125948 cites W1973943289 @default.
• W4225125948 cites W1988165294 @default.
• W4225125948 cites W1988303398 @default.
• W4225125948 cites W2023271753 @default.
• W4225125948 cites W2028636391 @default.
• W4225125948 cites W2043449802 @default.
• W4225125948 cites W2082423671 @default.
• W4225125948 cites W2085984644 @default.
• W4225125948 cites W2086957099 @default.
• W4225125948 cites W2125122393 @default.
• W4225125948 cites W2132525235 @default.
• W4225125948 cites W2160766716 @default.
• W4225125948 cites W2540400256 @default.
• W4225125948 cites W2796152025 @default.
• W4225125948 cites W2883094534 @default.
• W4225125948 cites W2962597955 @default.
• W4225125948 cites W2989419786 @default.
• W4225125948 cites W3001862377 @default.
• W4225125948 cites W3035585639 @default.
• W4225125948 cites W3108326096 @default.
• W4225125948 cites W3119048764 @default.
• W4225125948 cites W3119935245 @default.
• W4225125948 cites W3132701879 @default.
• W4225125948 cites W3137083110 @default.
• W4225125948 cites W3137528219 @default.
• W4225125948 cites W3147092652 @default.
• W4225125948 cites W3160334326 @default.
• W4225125948 cites W3169004744 @default.
• W4225125948 cites W3172842934 @default.
• W4225125948 cites W3185485983 @default.
• W4225125948 cites W3194655867 @default.
• W4225125948 cites W3195924471 @default.
• W4225125948 cites W4210431678 @default.
• W4225125948 doi "https://doi.org/10.1016/j.molstruc.2022.133195" @default.
• W4225125948 hasPublicationYear "2022" @default.
• W4225125948 type Work @default.
• W4225125948 citedByCount "24" @default.
• W4225125948 countsByYear W42251259482022 @default.
• W4225125948 countsByYear W42251259482023 @default.
• W4225125948 crossrefType "journal-article" @default.
• W4225125948 hasAuthorship W4225125948A5008147742 @default.
• W4225125948 hasAuthorship W4225125948A5011808170 @default.
• W4225125948 hasAuthorship W4225125948A5024502122 @default.
• W4225125948 hasAuthorship W4225125948A5029418268 @default.
• W4225125948 hasAuthorship W4225125948A5029785388 @default.
• W4225125948 hasAuthorship W4225125948A5032888869 @default.
• W4225125948 hasAuthorship W4225125948A5033044040 @default.
• W4225125948 hasAuthorship W4225125948A5041817918 @default.
• W4225125948 hasAuthorship W4225125948A5060845507 @default.
• W4225125948 hasAuthorship W4225125948A5067693089 @default.
• W4225125948 hasAuthorship W4225125948A5088558568 @default.
• W4225125948 hasConcept C103319777 @default.
• W4225125948 hasConcept C113196181 @default.
• W4225125948 hasConcept C120665830 @default.
• W4225125948 hasConcept C121332964 @default.
• W4225125948 hasConcept C130188946 @default.
• W4225125948 hasConcept C132439834 @default.
• W4225125948 hasConcept C147597530 @default.
• W4225125948 hasConcept C147789679 @default.
• W4225125948 hasConcept C152365726 @default.
• W4225125948 hasConcept C178790620 @default.
• W4225125948 hasConcept C185592680 @default.
• W4225125948 hasConcept C2780471494 @default.
• W4225125948 hasConcept C32909587 @default.
• W4225125948 hasConcept C40003534 @default.
• W4225125948 hasConceptScore W4225125948C103319777 @default.
• W4225125948 hasConceptScore W4225125948C113196181 @default.
• W4225125948 hasConceptScore W4225125948C120665830 @default.
• W4225125948 hasConceptScore W4225125948C121332964 @default.
• W4225125948 hasConceptScore W4225125948C130188946 @default.
• W4225125948 hasConceptScore W4225125948C132439834 @default.
• W4225125948 hasConceptScore W4225125948C147597530 @default.
• W4225125948 hasConceptScore W4225125948C147789679 @default.
• W4225125948 hasConceptScore W4225125948C152365726 @default.
• W4225125948 hasConceptScore W4225125948C178790620 @default.
• W4225125948 hasConceptScore W4225125948C185592680 @default.
• W4225125948 hasConceptScore W4225125948C2780471494 @default.
• W4225125948 hasConceptScore W4225125948C32909587 @default.
• W4225125948 hasConceptScore W4225125948C40003534 @default.
• W4225125948 hasLocation W42251259481 @default.
• W4225125948 hasOpenAccess W4225125948 @default.

• next