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5-(4-bromophenyl)-4,6-dichloropyrimidine was arylated with several aryl/heteroaryl boronic acids via the Suzuki cross-coupling reaction by using Pd(0) catalyst to yield novel pyrimidine analogs (3a-h). It was optimized so that good yields were obtained when 5 mol % Pd(PPh3)4 was used along with K3PO4 and 1,4-Dioxane. Electron-rich boronic acids were succeeded to produce good yields of products. Density functional theory (DFT) calculations were also applied on these new compounds to analyze their reactivity descriptors and electronic and structural relationship. According to DFT studies, compound 3f is the most reactive one, while 3g is the most stable one. As per DFT studies, the hyperpolarizability (β) values of these compounds do not show them as very good non-linear optical (NLO) materials. Compound 3f has the highest β value among all the compounds under study but still it is not high enough to render it a potent NLO material.

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Suzuki–Miyaura Reactions of (4-bromophenyl)-4,6-dichloropyrimidine through Commercially Available Palladium Catalyst: Synthesis, Optimization and Their Structural Aspects Identification through Computational Studies