FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3154687597> ?p ?o ?g. }

• W3154687597 endingPage "130408" @default.
• W3154687597 startingPage "130408" @default.
• W3154687597 abstract "• Synthesis of derivatives is done through Suzuki-Miyaura coupling reaction. • Structures were analyzed through different spectroscopic techniques. • The experimental results show good agreement with theoretical results. • NLO and electronic properties were also studied. The synthesis of pyrimidine and its derivatives is a dynamic emerging area of research due to its pharmaceutical, agricultural, and photonic applications. In this study, new derivatives of pyrimidine 5-([1, 1'-biphenyl]-4-yl) pyrimidine (3a), 5-[4-(methylsulfanyl)phenyl]pyrimidine (3b), 5-(4-(trifluoromethoxy)phenyl)pyrimidine (3c), and 5-(2,3-dichlorophenyl)pyrimidine (3d) were synthesized through Suzuki-Miyaura coupling, and assessed by 1 H NMR, 13 C NMR, FT-IR, and UV/Visible analysis. Furthermore, computational study such as spectroscopic, frontier molecular orbital (FMO), natural bond orbital (NBO), and the molecular electrostatic potential (MEP) was performed at M06/6-311G** to obtain comprehensive insights into electronic communications and the structural property relationship for synthesized compounds. The maximum experimental absorption ( λ Exp ) for 3a to 3d was obtained at 260, 301, 248, and 233 nm , respectively in methanol, which displayed good agreement with theoretical ( λ DFT ) result 279, 298, 247, and 233 nm , respectively. Moreover, different functional(s) such as HF, M06, M062X, CAM-B3LYP, and LC-BLYP with basis sets 6-311G** were utilized to compute the average polarizability ⟨ α ⟩, total dipole moment (μ tot ), and hyperpolarizability ( β tot ) values. Among the tested methods, highest μ tot value (3.5465 D) was observed for 3d, and the lowest value (0.2680 D) for 3c through HF method. Consequently, the LC-BLYP method also showed the highest μ tot value (3.4689 D) for 3d and the lowest value (0.3123 D) of 3c. Moreover, other methods: CAM-B3LYP, M062X, and M06 showed almost similar values for all compounds with similar trends. The M06 method showed the largest ⟨ α ⟩ values (190.779, 149.331, 130.430 and 138.964 a.u.) for 3a, 3b, 3c, and 3d, respectively. In contrast, the HF method showed the least ⟨ α ⟩ values (178.166, 140.356, 121.848, and 128.994 a.u.) for 3a, 3b, 3c, and 3d, respectively. The other methods (CAMB3LYP, M062X, and LC-BLYP) indicated nearly parallel ⟨ α ⟩ values. Moreover, the ( β tot ) values (604.898, 344.234, 41.628, and 299.958 a.u.) obtained with M06 method for 3a, 3b, 3c, and 3d, respectively, were higher compared with urea ( β tot = 69.399 a.u.)." @default.
• W3154687597 created "2021-04-26" @default.
• W3154687597 creator A5000170064 @default.
• W3154687597 creator A5007303026 @default.
• W3154687597 creator A5026212687 @default.
• W3154687597 creator A5034343564 @default.
• W3154687597 creator A5044997750 @default.
• W3154687597 creator A5045948846 @default.
• W3154687597 creator A5051598149 @default.
• W3154687597 date "2021-08-01" @default.
• W3154687597 modified "2023-10-18" @default.
• W3154687597 title "Palladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluations" @default.
• W3154687597 cites W1964164328 @default.
• W3154687597 cites W1965173894 @default.
• W3154687597 cites W1972127497 @default.
• W3154687597 cites W1974857919 @default.
• W3154687597 cites W1977068977 @default.
• W3154687597 cites W1977745516 @default.
• W3154687597 cites W1980530818 @default.
• W3154687597 cites W1985827506 @default.
• W3154687597 cites W1990571419 @default.
• W3154687597 cites W1993529988 @default.
• W3154687597 cites W1997979625 @default.
• W3154687597 cites W2000394742 @default.
• W3154687597 cites W2001477230 @default.
• W3154687597 cites W2008708918 @default.
• W3154687597 cites W2012689599 @default.
• W3154687597 cites W2014286678 @default.
• W3154687597 cites W2018328816 @default.
• W3154687597 cites W2018999712 @default.
• W3154687597 cites W2020277891 @default.
• W3154687597 cites W2024315847 @default.
• W3154687597 cites W2028046413 @default.
• W3154687597 cites W2041973226 @default.
• W3154687597 cites W2044902941 @default.
• W3154687597 cites W2045415517 @default.
• W3154687597 cites W2061324507 @default.
• W3154687597 cites W2061343703 @default.
• W3154687597 cites W2067037371 @default.
• W3154687597 cites W2068100265 @default.
• W3154687597 cites W2077883182 @default.
• W3154687597 cites W2079449434 @default.
• W3154687597 cites W2082897390 @default.
• W3154687597 cites W2089021470 @default.
• W3154687597 cites W2090069426 @default.
• W3154687597 cites W2101228286 @default.
• W3154687597 cites W2106459831 @default.
• W3154687597 cites W2106824077 @default.
• W3154687597 cites W2132004388 @default.
• W3154687597 cites W2138519391 @default.
• W3154687597 cites W2140834483 @default.
• W3154687597 cites W2147768294 @default.
• W3154687597 cites W2164901336 @default.
• W3154687597 cites W2171030764 @default.
• W3154687597 cites W2182907854 @default.
• W3154687597 cites W2318661426 @default.
• W3154687597 cites W2323468416 @default.
• W3154687597 cites W2325193456 @default.
• W3154687597 cites W2325715244 @default.
• W3154687597 cites W2345339691 @default.
• W3154687597 cites W2395804252 @default.
• W3154687597 cites W2495603479 @default.
• W3154687597 cites W2514424570 @default.
• W3154687597 cites W2599486814 @default.
• W3154687597 cites W2624494461 @default.
• W3154687597 cites W2626622613 @default.
• W3154687597 cites W2728215454 @default.
• W3154687597 cites W2730137775 @default.
• W3154687597 cites W2738015656 @default.
• W3154687597 cites W2743697671 @default.
• W3154687597 cites W2750639882 @default.
• W3154687597 cites W2775962647 @default.
• W3154687597 cites W2790212269 @default.
• W3154687597 cites W2791077644 @default.
• W3154687597 cites W2803928855 @default.
• W3154687597 cites W2888591109 @default.
• W3154687597 cites W2953048249 @default.
• W3154687597 cites W2969378264 @default.
• W3154687597 cites W2978842320 @default.
• W3154687597 cites W2999295243 @default.
• W3154687597 cites W4231649355 @default.
• W3154687597 cites W4248624482 @default.
• W3154687597 cites W845288547 @default.
• W3154687597 cites W2917087744 @default.
• W3154687597 doi "https://doi.org/10.1016/j.molstruc.2021.130408" @default.
• W3154687597 hasPublicationYear "2021" @default.
• W3154687597 type Work @default.
• W3154687597 sameAs 3154687597 @default.
• W3154687597 citedByCount "20" @default.
• W3154687597 countsByYear W31546875972021 @default.
• W3154687597 countsByYear W31546875972022 @default.
• W3154687597 countsByYear W31546875972023 @default.
• W3154687597 crossrefType "journal-article" @default.
• W3154687597 hasAuthorship W3154687597A5000170064 @default.
• W3154687597 hasAuthorship W3154687597A5007303026 @default.
• W3154687597 hasAuthorship W3154687597A5026212687 @default.
• W3154687597 hasAuthorship W3154687597A5034343564 @default.
• W3154687597 hasAuthorship W3154687597A5044997750 @default.

• next