FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4224862018> ?p ?o ?g. }

• W4224862018 endingPage "065808" @default.
• W4224862018 startingPage "065808" @default.
• W4224862018 abstract "Abstract In this work, we discuss the molecular properties of hexabutyloxytryphenylene (HAT4) and halogenated HAT4 using density functional theory (DFT) with B3LYP method and Pople basis set (6-31G, 6-31G*, 6-31G**) for the generation of non-linear optical and electronic parameters. Using DFT method, the dependence of electro-optical parameters of halogenated HAT4 such as dipole moment, mean polarizability, anisotropy in polarizability and hyperpolarizability along with global parameters such as ionization potential, electron affinity, electronegativity, chemical hardness and electrophilicity index on the halogens in the core of the considered molecules has been studied in this work. Further, the frontier molecular orbital analysis for pure HAT4 and halogenated HAT4 molecules has been carried out. The proposed study helps us to analyse the effect of halogenation on the linear, non-linear as well as thermodynamical properties of HAT4 molecules such as HOMO-LUMO gap, thermal energy, entropy and specific heat capacity. The effect of halogenation also leads to understand the modification of nonlinear parameters of HAT4 for the interaction of nonlinear fields." @default.
• W4224862018 created "2022-04-27" @default.
• W4224862018 creator A5029018338 @default.
• W4224862018 creator A5037665053 @default.
• W4224862018 creator A5063450399 @default.
• W4224862018 creator A5077448104 @default.
• W4224862018 date "2022-05-05" @default.
• W4224862018 modified "2023-10-12" @default.
• W4224862018 title "A theoretical investigation of nonlinear optical and electronic molecular parameters of hexabutyloxytryphenylene and halogenated hexabutyloxytryphenylene molecules using density functional theory (DFT) for nonlinear device applications" @default.
• W4224862018 cites W1614843501 @default.
• W4224862018 cites W1965173894 @default.
• W4224862018 cites W1970789941 @default.
• W4224862018 cites W1978916069 @default.
• W4224862018 cites W1982356449 @default.
• W4224862018 cites W1983370357 @default.
• W4224862018 cites W2000846909 @default.
• W4224862018 cites W2001187576 @default.
• W4224862018 cites W2002932199 @default.
• W4224862018 cites W2008335360 @default.
• W4224862018 cites W2026085914 @default.
• W4224862018 cites W2028772401 @default.
• W4224862018 cites W2029252141 @default.
• W4224862018 cites W2037090671 @default.
• W4224862018 cites W2038991519 @default.
• W4224862018 cites W2052596889 @default.
• W4224862018 cites W2056998888 @default.
• W4224862018 cites W2073795738 @default.
• W4224862018 cites W2075236392 @default.
• W4224862018 cites W2085492782 @default.
• W4224862018 cites W2085987514 @default.
• W4224862018 cites W2087427549 @default.
• W4224862018 cites W2088902741 @default.
• W4224862018 cites W2102708419 @default.
• W4224862018 cites W2128622352 @default.
• W4224862018 cites W2128850923 @default.
• W4224862018 cites W2140886907 @default.
• W4224862018 cites W2163542639 @default.
• W4224862018 cites W2174056229 @default.
• W4224862018 cites W2230728100 @default.
• W4224862018 cites W2337358226 @default.
• W4224862018 cites W2908576466 @default.
• W4224862018 cites W2982663561 @default.
• W4224862018 cites W2989938206 @default.
• W4224862018 cites W3010470692 @default.
• W4224862018 cites W3032174163 @default.
• W4224862018 cites W3034657799 @default.
• W4224862018 cites W3039418637 @default.
• W4224862018 cites W3047270069 @default.
• W4224862018 cites W3082222549 @default.
• W4224862018 cites W3162925298 @default.
• W4224862018 cites W3172388984 @default.
• W4224862018 cites W3182099340 @default.
• W4224862018 cites W3199665070 @default.
• W4224862018 doi "https://doi.org/10.1088/1402-4896/ac6a22" @default.
• W4224862018 hasPublicationYear "2022" @default.
• W4224862018 type Work @default.
• W4224862018 citedByCount "5" @default.
• W4224862018 countsByYear W42248620182023 @default.
• W4224862018 crossrefType "journal-article" @default.
• W4224862018 hasAuthorship W4224862018A5029018338 @default.
• W4224862018 hasAuthorship W4224862018A5037665053 @default.
• W4224862018 hasAuthorship W4224862018A5063450399 @default.
• W4224862018 hasAuthorship W4224862018A5077448104 @default.
• W4224862018 hasConcept C121332964 @default.
• W4224862018 hasConcept C139287275 @default.
• W4224862018 hasConcept C139358910 @default.
• W4224862018 hasConcept C14158195 @default.
• W4224862018 hasConcept C145148216 @default.
• W4224862018 hasConcept C147192597 @default.
• W4224862018 hasConcept C147597530 @default.
• W4224862018 hasConcept C152365726 @default.
• W4224862018 hasConcept C173523689 @default.
• W4224862018 hasConcept C177293861 @default.
• W4224862018 hasConcept C185592680 @default.
• W4224862018 hasConcept C192562407 @default.
• W4224862018 hasConcept C198291218 @default.
• W4224862018 hasConcept C2780694488 @default.
• W4224862018 hasConcept C2781238429 @default.
• W4224862018 hasConcept C32909587 @default.
• W4224862018 hasConcept C41999313 @default.
• W4224862018 hasConcept C62520636 @default.
• W4224862018 hasConcept C65956243 @default.
• W4224862018 hasConceptScore W4224862018C121332964 @default.
• W4224862018 hasConceptScore W4224862018C139287275 @default.
• W4224862018 hasConceptScore W4224862018C139358910 @default.
• W4224862018 hasConceptScore W4224862018C14158195 @default.
• W4224862018 hasConceptScore W4224862018C145148216 @default.
• W4224862018 hasConceptScore W4224862018C147192597 @default.
• W4224862018 hasConceptScore W4224862018C147597530 @default.
• W4224862018 hasConceptScore W4224862018C152365726 @default.
• W4224862018 hasConceptScore W4224862018C173523689 @default.
• W4224862018 hasConceptScore W4224862018C177293861 @default.
• W4224862018 hasConceptScore W4224862018C185592680 @default.
• W4224862018 hasConceptScore W4224862018C192562407 @default.
• W4224862018 hasConceptScore W4224862018C198291218 @default.
• W4224862018 hasConceptScore W4224862018C2780694488 @default.
• W4224862018 hasConceptScore W4224862018C2781238429 @default.
• W4224862018 hasConceptScore W4224862018C32909587 @default.

• next