JOURNAL 2485
Organic Communications
Year: 2022 Issue: 3 July-September
p.225 - 238
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Adnan Dahadha
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Mohammad Abunuwar
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Mohammad Al-dhoun
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Mohammad Hassan
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Mohamed J. Saadh
GRAPHICAL ABSTRACT
ABSTRACT
Tri-, tetra-bromothiophene and symmetrical di-bromo-2, 2' bithiophene derivatives were coupled efficiently with cyclohexylmagnesium bromide in the presence of iron, nickel and palladium as catalysts under optimized mild reaction conditions. Additives such as lithium chloride and bromide have been employed to enhance the efficiency of the Grignard reagent. The corresponding coupled products, which widely used as precursors or additives in photonic industries have been studied by DFT method at B3LYP/6-311++G(d,p) level of theory using Gaussian 09W to explore the global chemical reactivity descriptors and nonlinear optical activities ( NLO). According to results of NLO analysis, polarizability (α), anisotropy hyperpolarizability (Δα) and first order hyperpolarizability (β) exhibit higher value than the standard urea, which reflect a promising molecular non-linear susceptibilities indicating that compounds 4a-4f to be good candidates in the potential photonic applications.
KEYWORDS- Iron
- nickel
- palladium
- coupling reaction
- thiophene
- nonlinear optical analysis
