The reaction of 4-bromobenzoic acid (1) and (S)-1-phenylethanamine (2) yielded (S)-4-bromo-N-(1-phenylethyl)benzamide (3) with an excellent yield (93 %). In the presence of a Pd(0) catalyst, it reacts with various aryl boronic acids to form (S)-4-bromo-N-(1-phenylethyl)benzamide analogues (5 a–i). Furthermore, DFT studies were carried out to compute optimized geometries, frontier molecular orbitals, polarizability (α), hyperpolarizability (β), MESP and reactivity descriptors. The Compound (5 h) has the highest hyperpolarizability (β) value and exhibits better non-linear optical (NLO) behavior when compared to other synthesized compounds.

中文翻译：

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4-溴-N-(1-苯乙基)苯甲酰胺的高效合成、Pd(0)催化剂芳基化、表征和DFT研究

4-溴苯甲酸 ( 1 ) 和 (S)-1-苯乙胺 ( 2 ) 反应以优异的产率 (93%) 生成( S )-4-溴-N- (1-苯乙基)苯甲酰胺 (3)。在 Pd(0) 催化剂存在下，它与各种芳基硼酸反应形成 (S)-4-溴-N-(1-苯乙基)苯甲酰胺类似物 ( 5a  -i)。此外，进行 DFT 研究以计算优化的几何形状、前沿分子轨道、极化率 (α)、超极化率 (β)、MESP 和反应性描述符。与其他合成化合物相比，化合物( 5  h) 具有最高的超极化率 (β) 值并表现出更好的非线性光学 (NLO) 行为。