(eta~3-Phenylallyl) (phosphanyloxazoline) palladium Complexes: X-Ray Crystallographic Studies, NMR Investigations, and Ab Initio/DFT Calculations

Martin Kollmar; Henning Steinhagen; Jorg. P.Janssen; Bernd Goldfuss; Svetlana A.Malinovskaya; Jordi Vazquez; Frank Rominger; Gunter helmchen

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(eta~3-Phenylallyl) (phosphanyloxazoline) palladium Complexes: X-Ray Crystallographic Studies, NMR Investigations, and Ab Initio/DFT Calculations

机译：（η〜3-苯基烯丙基）（膦基恶唑啉）钯配合物：X射线晶体学研究，NMR研究和从头算/ DFT计算

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All possible (eta~3-allyl) palladium complexes (1-4) of the ligand (4S)-[2-(2'-diphenylphosphanyl)phenyl]-4,5-dihydro-4-(2-propyl)-oxazole (L1) and eta~3-allyl ligands with one to three phenyl substituents at the terminal allylic centers were synthesized and characterized by X-ray crystal structure analysis and, with respect to allylic isomers, by NMR investigations. Equilibrium geometries, electronic structures, and relative energies of isomeric complexes were computed by restricted Hartree-Fock (RHF) and density functional theory (DFT) calculations; experimentally determined isomer ratios could be reproduced. The results allowed important conclusions to be drawn regarding the mechanism of Pd-catalyzed asymmetric allylic substitutions.

机译：配体（4S）-[2-（2-（2'-二苯基膦基）苯基] -4,5-二氢-4-（2-丙基）-恶唑的所有可能的（η〜3-烯丙基）钯配合物（1-4）合成（L1）和在末端烯丙基中心具有1-3个苯基取代基的η_3-烯丙基配体，并通过X-射线晶体结构分析和关于NMR的异构体，对烯丙基异构体进行表征。异构体配合物的平衡几何构型，电子结构和相对能通过限制性Hartree-Fock（RHF）和密度泛函理论（DFT）计算得到。可以复制实验确定的异构体比例。结果使得可以得出有关Pd催化不对称烯丙基取代的重要结论。

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来源
《Chemistry: A European journal》 |2002年第14期|共12页
作者
Martin Kollmar; Henning Steinhagen; Jorg. P.Janssen; Bernd Goldfuss; Svetlana A.Malinovskaya; Jordi Vazquez; Frank Rominger; Gunter helmchen;
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正文语种 eng
中图分类化学;应用化学;
关键词
ab initio calculations; allyl ligands; NMR spectroscopy; palladium; structure elucidation;

机译：从头算;烯丙基配体;NMR光谱;钯;结构阐明;

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1. (eta~3-Phenylallyl) (phosphanyloxazoline) palladium Complexes: X-Ray Crystallographic Studies, NMR Investigations, and Ab Initio/DFT Calculations [J] . Martin Kollmar, Henning Steinhagen, Jorg. P.Janssen, Chemistry: A European journal . 2002,第14期

机译：（η〜3-苯基烯丙基）（膦基恶唑啉）钯配合物：X射线晶体学研究，NMR研究和从头算/ DFT计算
2. (eta~3-Phenylallyl) (phosphanyloxazoline) palladium Complexes: X-Ray Crystallographic Studies, NMR Investigations, and Ab Initio/DFT Calculations [J] . Martin Kollmar, Henning Steinhagen, Jorg. P.Janssen, Chemistry: A European journal . 2002,第14期

机译：（η〜3-苯基烯丙基）（膦基恶唑啉）钯配合物：X射线晶体学研究，NMR研究和从头算/ DFT计算
3. (Phosphanyloxazoline)palladium complexes, part II - (eta(3)-Phenylallyl)(phosphanyloxazoline)palladium complexes: X-ray crystallographic studies, NMR investigations, and ab initio/DFT calculations [J] . Kollmar M., Steinhagen H., Janssen JP., Chemistry: A European journal . 2002,第14期

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(eta~3-Phenylallyl) (phosphanyloxazoline) palladium Complexes: X-Ray Crystallographic Studies, NMR Investigations, and Ab Initio/DFT Calculations

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