New Pd(II) complexes of sulfur ylides; synthesis, X-ray characterization, a theoretical study and catalytic activity toward the Mizoroki-Heck reaction

Sabounchei S. J.; Ahmadianpoor M.; Yousefi A.; Hashemi A.; Bayat M.; Sedghi A.; Bagherjeri F. Akhlaghi; Gable R. W.

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New Pd(II) complexes of sulfur ylides; synthesis, X-ray characterization, a theoretical study and catalytic activity toward the Mizoroki-Heck reaction

机译：硫含量的新型PD（II）复合物; 合成，X射线特征，朝向Mizoroki-Heck反应的理论研究和催化活性

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The reaction of sulfur ylides (L) SMe2C(H)C(O)R (R = 4-nitrophenyl, phenyl, and 3-nitrophenyl) with the dichloro(1,5-cyclooctadiene)palladium(II) complex, [PdCl2(cod)], in a 2 : 1 ratio gives the new Pd(II) complexes of type cis- and trans-[PdCl2(SMe2C(H)C(O)R)2] (R = phenyl (1), 3-nitrophenyl (2), and 4-nitrophenyl (3)). Characterization of the obtained complexes was performed by elemental analysis, IR, H-1, C-13 NMR and mass spectroscopies. Also, the structure of complex trans-[PdCl2(SMe2C(H)C(O)C6H4-p-NO2) 2] (3) was characterized by single crystal X-ray analysis. The X-ray crystallography results reveal that the structure of complex 3 contains two C alpha-coordinated sulfur ylide ligands in trans geometry. These air/moisture stable complexes were also employed as efficient catalysts for the Mizoroki-Heck cross-coupling reaction of several aryl halides with olefins. The coupled products of these reactions were obtained in good to excellent yields and purity, short reaction times and low catalyst loading. Also a theoretical study on the structure of the complexes 1-3 have been investigated at the BP86/def2-SVP level of theory. The bonding situation between the [PdCl2] and L-2 fragments [(Ylide)(2)] in the [L2PdCL2] complexes, were carried out by NBO and energy-decomposition analysis (EDA), as well as their natural orbitals for chemical valence variation (EDA-NOCV). The results confirmed that the contribution of the electrostatic interactions in the Pd-C bond in the complexes is about 50%.

机译：硫化物（L）SME2C（H）C（H）C（o）r（o）r（o）r（r = 4-硝基苯基，苯基和3-硝基苯）的反应与二氯（1,5-环辛二烯）钯（II）复合物，[PdCl2（ COD）]，在2：1的比例中给出了CIS-和反式[PdCl2（SME2C（H）C（O）R）2]的新Pd（II）复合物）（R =苯基（1），3-硝基苯基（2）和4-硝基苯基（3））。通过元素分析，IR，H-1，C-13 NMR和质谱进行所得复合物的表征。此外，通过单晶X射线分析表征复杂反式[PdCl2（SME2C（H）C（O）C6H4-P-NO 2）2]（3）的结构。 X射线晶体学结果表明，复合物3的结构含有两种跨几何形状中的两种Cα-协调的硫ylidesss。这些空气/水分稳定的配合物也使用与烯烃几种芳基卤化物的Mizoroki-Heck交联反应的有效催化剂。这些反应的偶联产物良好地获得优异的产率和纯度，短反应时间和低催化剂负载。此外，在BP86 / DEF2-SVP理论水平上已经研究了对复合物1-3结构的理论研究。 [L2PDCl2]复合物中[PdCl2]和L-2碎片[（ylide）（2）]之间的粘合情况由NBO和能量 - 分解分析（EDA）以及它们的化学物质的天然轨道进行价变异（EDA-NOCV）。结果证实，复合物中PD-C键的静电相互作用的贡献约为50％。

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《RSC Advances》 |2016年第34期|共8页
作者
Sabounchei S. J.; Ahmadianpoor M.; Yousefi A.; Hashemi A.; Bayat M.; Sedghi A.; Bagherjeri F. Akhlaghi; Gable R. W.;
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Bu Ali Sina Univ Fac Chem Hamadan 65174 Iran;

Bu Ali Sina Univ Fac Chem Hamadan 65174 Iran;

Bu Ali Sina Univ Fac Chem Hamadan 65174 Iran;

Bu Ali Sina Univ Fac Chem Hamadan 65174 Iran;

Bu Ali Sina Univ Fac Chem Hamadan 65174 Iran;

Bu Ali Sina Univ Fac Chem Hamadan 65174 Iran;

Univ Melbourne Sch Chem Melbourne Vic 3010 Australia;

Univ Melbourne Sch Chem Melbourne Vic 3010 Australia;

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中图分类化学;
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1. New Pd(II) complexes of sulfur ylides; synthesis, X-ray characterization, a theoretical study and catalytic activity toward the Mizoroki-Heck reaction [J] . Sabounchei S. J., Ahmadianpoor M., Yousefi A., RSC Advances . 2016,第34期

机译：硫含量的新型PD（II）复合物; 合成，X射线特征，朝向Mizoroki-Heck反应的理论研究和催化活性
2. New Pd(ii) complexes of sulfur ylides; synthesis, X-ray characterization, a theoretical study and catalytic activity toward the Mizoroki–Heck reaction [J] . S. J. Sabounchei, M. Ahmadianpoor, A. Yousefi, RSC Advances . 2016,第34期

机译：硫含量的新型PD（II）复合物;合成，X射线特征，朝向Mizoroki-Heck反应的理论研究和催化活性
3. A new Pd(II) complex of a sulfur ylide; Synthesis, X-ray characterization, theoretical study and catalytic activity toward the Suzuki-Miyaura reaction [J] . Sabounchei S. J., Yousefi A., Ahmadianpoor M., Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2016,第Null期

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6. N-Methylphthalimide-substituted benzimidazolium salts and PEPPSI Pd–NHC complexes: synthesis characterization and catalytic activity in carbon–carbon bond-forming reactions [O] . Senem Akkoç, Yetkin Gök, İlhan Özer İlhan, 2016

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机译：（au（CH2）2pph2）2（CF3）2，（au（CH2）2pph2）2（C6F5）2和（ppN）（au（C6F5）4）的合成和X射线晶体结构：两个双核金（ II）含有烷基和芳基配体的Ylide配合物和四（五氟苯基）丙酸酯（III）

New Pd(II) complexes of sulfur ylides; synthesis, X-ray characterization, a theoretical study and catalytic activity toward the Mizoroki-Heck reaction

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