Optimization of Kumada cross-coupling reactions of tri- and tetra- bromothiophenes and symmetrical di-bromo-2, 2' bithiophene with cyclohexylmagnesium bromide: Synthesis, DFT studies and nonlinear optical analysis

Dahadha, Adnan A.; Abunuwar, Mohammad; Al-dhoun, Mohammad; Hassan, Mohammad Mehedi; Saadh, Mohamed J.

doi:10.25135/acg.oc.135.2206.2485

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“…From the DFT‐Koopmans′ theorem proposed by Kohn and Sham in 1965, [58,59] the energy gap (E gap ) can be calculated by finding the difference between LUMO and HOMO (equation 1). This term has been directly involved in the theoretical prediction of chemical reactivity and stability of the studied compound [60,61]

\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm E}{_{{\rm gap}}}={\rm E}{_{{\rm LUMO}}}- {\rm E}{_{{\rm HOMO}}}\ \hfill\cr}}

…”

Section: Methodsmentioning

confidence: 99%

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Design, Synthesis, Anticancer Screening and Molecular Modelling Studies of Novel Thiazoles

Abu Nuwar,

Jaradat,

Chandrasekaran

et al. 2023

ChemistrySelect

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A library of novel benzamide‐thiazolyl‐chalcone compounds was synthesized via Claisen‐Schmidt reaction and spectroscopically characterized using FT‐IR, 1H‐NMR, 13C‐NMR, LC–MS, and HR‐MS. The synthesized compounds were biologically evaluated using in vitro MTT assay against different cancer cell lines (MCF‐7, MDA‐AMB‐231, Caco‐2, A549, and H1299). Amongst all compounds screened, (E)‐N‐(5‐(3‐(4‐hydroxyphenyl)‐3‐oxoprop‐1‐en‐1‐yl)thiazol‐2‐yl)benzamide and (E)‐N‐(5‐(3‐(4‐methoxyphenyl)‐3‐oxoprop‐1‐en‐1‐yl)thiazol‐2‐yl)benzamide showed potent anti‐proliferation against breast (MCF‐7) and colon cancer cell lines reaching 88.56 % and 84.36 % with IC50 values of 44.00 μM and 58.88 μM, respectively. All synthesized compounds exhibited no significant cytotoxicity to normal cells. Structure‐activity relationship studies demonstrated the effect of electron‐donating and electron‐withdrawing groups on the anticancer activity of the molecules under investigation. This was also corroborated by theoretical DFT studies. Thus, these molecules may serve as potential lead candidates for further development of novel anticancer agents against breast and colon cancers.

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\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm E}{_{{\rm gap}}}={\rm E}{_{{\rm LUMO}}}- {\rm E}{_{{\rm HOMO}}}\ \hfill\cr}}

…”

Section: Methodsmentioning

confidence: 99%

“…This term has been directly involved in the theoretical prediction of chemical reactivity and stability of the studied compound. [60,61] E gap ¼ E LUMO À E HOMO…”

Section: Density Functional Theory (Dft) Studymentioning

confidence: 99%