The influences of perturbations of supporting phosphine ligands on the dehydrative decarbonylation of (L_n)Pd^II(Cl)-hydrocinnamoyl complexes (L = P^tBu₃, n = 1; L = PPh₃, n = 2; L = dppe, n = 1) to yield styrene were studied through combined experiment and theory. Abstraction of chloride from the complexes by silver and zinc salts, as well as sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate, enhanced the efficiency of styrene formation, according to the following trend in L: P^tBu₃ > dppe > PPh₃. DFT calculations corroborated the experimental findings and provided insights into the ligand influences on reaction step barriers and transition state structures. Key findings include the following: a stable intermediate forms after chloride abstraction, from which β-hydride elimination is most affected by ligand choice, the low coordination number for the P^tBu₃ case lowers reaction barriers for all steps, and the trans disposition of two ligands for L = PPh₃ contributes to the low efficiency for styrene production in that case.

中文翻译：

---

配体对钯-酰基络合物脱羰作用的影响

支撑膦配体的扰动对（L _n）Pd ^II（Cl）-氢肉桂酰基络合物（L = P ^t Bu ₃，n = 1; L = PPh ₃，n = 2; L = dppe，结合实验和理论研究了n = 1）的苯乙烯的合成。银和锌盐以及四[3,5-双（三氟甲基）苯基]硼酸钠从络合物中提取氯化物，可以提高苯乙烯形成的效率，根据以下L趋势：P ^t Bu ₃ > dppe> PPh ₃。DFT计算证实了实验结果，并提供了配体对反应步骤势垒和过渡态结构影响的见解。主要研究结果包括以下内容：氯化物抽象后稳定的中间形式，从该β -氢化物消除最受配体的选择，对于P低配位数^吨卜₃对于所有步骤的情况下降低反应障碍，和反式的处置在这种情况下，L = PPh _3的两个配体会导致苯乙烯生产效率低下。