Two sterically encumbered 1,3,2-dioxaphospholanes - Reactions, comparison of crystal structures and computational explanations

Freytag M; Grunenberg J; Jones PG; Schmutzler R

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Two sterically encumbered 1,3,2-dioxaphospholanes - Reactions, comparison of crystal structures and computational explanations

机译：两个在空间上受阻的1,3,2-二氧杂磷酯-反应，晶体结构比较和计算说明

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3,4,5,6-Tetrachlorobenzo-3-(2,4,6-tri-tert-butylphenyl)-1,3,2-dioxaphospholane (2) and benzo-3-(2,4,6-tri-tert-butylpbenyl)-1,3,2-dioxaphospholane (4), in which the reactive P-III-center lies close to the sterically demanding Mes* group (Mes* = 2,4,6-tri-tert-butylphenyl), were prepared from Mes*-Br and the corresponding P-chloro-phospholane. Compounds 2 and 4 reacted with various oxidants, azides, MeSO3CF3 or [(tht)AuCl] (tht = tetra-hydrothiophene) to give the expected products. All crystal structures of the products display a strongly distorted Mes* system with a boat conformation of the phenyl ring and appreciable out-of-plane deviations of phosphorus and the ortho-tert-butyl groups to opposite sides of the ring. Quantum chemical calculations at the DFT (density functional theory) level of theory were used in order to discriminate between intra- and intermolecular forces, which are responsible for these distortions.

机译：3,4,5,6-四氯苯并-3-（2,4,6-三叔丁基苯基）-1,3,2-二氧戊环（2）和苯并-3-（2,4,6-三-叔丁基苯基）-1,3,2-二氧杂戊环（4），其中反应性P-III中心靠近空间要求的Mes *基团（Mes * = 2,4,6-三叔丁基苯基）由Mes * -Br和相应的对氯氯膦制备。化合物2和4与各种氧化剂，叠氮化物，MeSO3CF3或[（tht）AuCl]（tht =四氢噻吩）反应，得到所需产物。产品的所有晶体结构均显示强烈扭曲的Mes *系统，其苯环呈船形，并且磷和邻叔丁基在环的相对侧上明显偏离面。为了区分造成这些变形的分子内力和分子间力，使用了DFT（密度泛函理论）理论水平的量子化学计算。

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2008年第8期|共11页
作者
Freytag M; Grunenberg J; Jones PG; Schmutzler R;
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正文语种 eng
中图分类化学;
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gold; phospholanes; 2; 4; 6-tri-tri-t-butylphenyl-3; 4; 5; 6-tetrachlorodioxaphospholane; crystal structures; gold complexes; quantum chemical calculations; X-RAY; DERIVATIVES; BOND;

机译：金;膦酸酯;2;4;6-三-三叔丁基苯基-3;4;5;6-四氯二氧杂膦烷;晶体结构;金配合物;量子化学计算;X射线;衍生物;键合;

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1. Two sterically encumbered 1,3,2-dioxaphospholanes - Reactions, comparison of crystal structures and computational explanations [J] . Freytag M, Grunenberg J, Jones PG, Zeitschrift fur Anorganische und Allgemeine Chemie . 2008,第8期

机译：两个在空间上受阻的1,3,2-二氧杂磷酯-反应，晶体结构比较和计算说明
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Two sterically encumbered 1,3,2-dioxaphospholanes - Reactions, comparison of crystal structures and computational explanations

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