Matches in SemOpenAlex for { <https://semopenalex.org/work/W2884371547> ?p ?o ?g. }
Showing items 1 to 72 of
72
with 100 items per page.
- W2884371547 endingPage "683" @default.
- W2884371547 startingPage "667" @default.
- W2884371547 abstract "This work investigates the structural and nonlinear optical properties of a D-A type 1-[4-({(E)-[4-(methylsulfanyl)phenyl]methylidene}amino)phenyl]ethanone, MMP in which charge transfer occurs from -SCH3 donor to -COCH3 acceptor group through methylidene backbone; and some of its modeled analogues using quantum chemical calculations with pure BLYP and hybrid B3LYP correlation with high basis sets, 6-31G* and 6-31G* in gas phase in a bid to understand their structure-property relationship. The molecular properties like the FMOs energies, dipole moments (μ), polarizabilities (α), molecular first hyperpolarizabilities (β) were obtained. The results showed that the molecular properties were enhanced upon substitution with different groups. The β value is a measure of second order susceptibility of molecule; MMP has a β value of 2.44 x10-30 esu (B3LYP), 3.75 times of urea (0.65 x10-30 esu) and 2.61 x10-30(BLYP), 4.02 times that of urea. The experimental SHG efficiency of MMP is 4.13 times that of urea crystals of identical particle size, meaning that the BLYP correlation predicts the SHG efficiency and second order susceptibility more effectively than the B3LYP method. With 6-31+G*, B3LYP gave 2.83 x10-30 esu, 4.35 over urea’s (94.9%) while BLYP is 3.11 x10-30 esu, 4.78 times that of urea (84.3%). However, both basis sets gave expected results in the right order for the molecules however, all modeled analogues increased β value, confirming that they are better candidates for NLO applications than MMP. The electronic transitions were calculated with CAM-B3LYP." @default.
- W2884371547 created "2018-08-03" @default.
- W2884371547 creator A5012120335 @default.
- W2884371547 creator A5013074503 @default.
- W2884371547 creator A5031181450 @default.
- W2884371547 date "2018-09-01" @default.
- W2884371547 modified "2023-09-28" @default.
- W2884371547 title "Substituent Effects on the Structural and Nonlinear Optical Properties of 1-[4-({(E)-[4-(methylsulfanyl)phenyl]methylidene}amino)phenyl]ethanone and Some of its Substituted Derivatives- a Theoretical Method" @default.
- W2884371547 doi "https://doi.org/10.22036/pcr.2018.119109.1471" @default.
- W2884371547 hasPublicationYear "2018" @default.
- W2884371547 type Work @default.
- W2884371547 sameAs 2884371547 @default.
- W2884371547 citedByCount "0" @default.
- W2884371547 crossrefType "journal-article" @default.
- W2884371547 hasAuthorship W2884371547A5012120335 @default.
- W2884371547 hasAuthorship W2884371547A5013074503 @default.
- W2884371547 hasAuthorship W2884371547A5031181450 @default.
- W2884371547 hasConcept C139287275 @default.
- W2884371547 hasConcept C147597530 @default.
- W2884371547 hasConcept C147789679 @default.
- W2884371547 hasConcept C173523689 @default.
- W2884371547 hasConcept C178790620 @default.
- W2884371547 hasConcept C185592680 @default.
- W2884371547 hasConcept C192562407 @default.
- W2884371547 hasConcept C2778689049 @default.
- W2884371547 hasConcept C2780365088 @default.
- W2884371547 hasConcept C2780694488 @default.
- W2884371547 hasConcept C32909587 @default.
- W2884371547 hasConcept C71240020 @default.
- W2884371547 hasConceptScore W2884371547C139287275 @default.
- W2884371547 hasConceptScore W2884371547C147597530 @default.
- W2884371547 hasConceptScore W2884371547C147789679 @default.
- W2884371547 hasConceptScore W2884371547C173523689 @default.
- W2884371547 hasConceptScore W2884371547C178790620 @default.
- W2884371547 hasConceptScore W2884371547C185592680 @default.
- W2884371547 hasConceptScore W2884371547C192562407 @default.
- W2884371547 hasConceptScore W2884371547C2778689049 @default.
- W2884371547 hasConceptScore W2884371547C2780365088 @default.
- W2884371547 hasConceptScore W2884371547C2780694488 @default.
- W2884371547 hasConceptScore W2884371547C32909587 @default.
- W2884371547 hasConceptScore W2884371547C71240020 @default.
- W2884371547 hasIssue "3" @default.
- W2884371547 hasLocation W28843715471 @default.
- W2884371547 hasOpenAccess W2884371547 @default.
- W2884371547 hasPrimaryLocation W28843715471 @default.
- W2884371547 hasRelatedWork W2046158765 @default.
- W2884371547 hasRelatedWork W2058167549 @default.
- W2884371547 hasRelatedWork W2068790957 @default.
- W2884371547 hasRelatedWork W2402148059 @default.
- W2884371547 hasRelatedWork W2465770727 @default.
- W2884371547 hasRelatedWork W2588968978 @default.
- W2884371547 hasRelatedWork W2767424473 @default.
- W2884371547 hasRelatedWork W2787212030 @default.
- W2884371547 hasRelatedWork W2800351921 @default.
- W2884371547 hasRelatedWork W2904871115 @default.
- W2884371547 hasRelatedWork W2914102672 @default.
- W2884371547 hasRelatedWork W2947018130 @default.
- W2884371547 hasRelatedWork W2952269646 @default.
- W2884371547 hasRelatedWork W2964017095 @default.
- W2884371547 hasRelatedWork W2968240521 @default.
- W2884371547 hasRelatedWork W2977007044 @default.
- W2884371547 hasRelatedWork W2979940353 @default.
- W2884371547 hasRelatedWork W3013062034 @default.
- W2884371547 hasRelatedWork W3128802613 @default.
- W2884371547 hasRelatedWork W3155414239 @default.
- W2884371547 hasVolume "6" @default.
- W2884371547 isParatext "false" @default.
- W2884371547 isRetracted "false" @default.
- W2884371547 magId "2884371547" @default.
- W2884371547 workType "article" @default.