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首页> 外文期刊>Chemistry of heterocyclic compounds >Spatial Structure and Nontrivial Stereodynamics of Tricyclic Perhydro-1,2,4,5-Tetrazines
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Spatial Structure and Nontrivial Stereodynamics of Tricyclic Perhydro-1,2,4,5-Tetrazines

机译：三环汞-1,2,4,5-四嗪的空间结构和非动力学立体动力学

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摘要

Thermolysis of 6-aryl-1,5-diazabicyclo[3.1.0]hexanes in methanol leads to the respective dimers, 5,11-diaryltetrahydro-1H,7Hdipyrazolo[1,2-a:1',2'-d]tetrazines. X-ray structural analysis of these compounds reveals the perhydrotetrazine ring adopting a chair conformation with the equatorially fused five-membered rings and with the equatorial orientation of the aryl substituents. A hindered rotation of the aryl substituents around the C-Ar bonds was observed by low-temperature NMR. Another NMR-observed process that takes place at low temperature is a reversible isomerization of the major eeee conformer into a slightly less stable aeee isomer. Density functional theory calculations (B3LYP/6-31+G(d)) on the conformational transformations of the parent tricyclic perhydrotetrazine and its 5,11-diphenyl derivative are in good agreement with the experimental findings and reveal that a conformation with the orthogonal orientation of the planes of the aryl substituents in respect to the average plane of the six-membered ring has the lowest energy.
机译：在甲醇中的6-芳基-1,5-二氮杂双环[3.1.0]己烷的热解导致各二聚体，5,11-二芳基四羟基-1H，7hdipyrazolo [1,2-A：1'，2'-D]四嗪。这些化合物的X射线结构分析揭示了水利素四嗪环，采用椅子构象与逆住的五元环和芳基取代基的赤道取向。通过低温NMR观察到C-Ar键周围的芳基取代基的阻碍旋转。在低温下发生的另一个NMR观察过程是主要EEEE符合子的可逆异构化成略微不太稳定的AEEE异构体。密度函数理论计算（B3Lyp / 6-31 + g（d））对亲属三环素水氢化嗪的构象变化及其5,11-二苯基衍生物与实验结果吻合良好，并揭示了与正交取向的构象关于六元环的平均平面的芳基取代基的平面具有最低能量。

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