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首页> 外文期刊>Chemistry: A European journal >MP2 and DFT calculations on circulenes and an attempt to prepare the second lowest benzolog, [4]Circulene
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MP2 and DFT calculations on circulenes and an attempt to prepare the second lowest benzolog, [4]Circulene

机译：MP2和DFT计算环，并尝试制备第二低的苯并物，[4]环

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摘要

MP2 and DFT calculations have been carried out for [n]circulenes for n = 3 to 20 in order to predict the strain energy and topology of these cyclically condensed aromatic systems. To synthesise [4]circulene (2), 1,5,7,8-tetrakis(bromomethyl)biphenylene (14) was prepared from the corresponding tetramethyl derivative (8) and subjected to various dehalogenation reactions; all attempts to obtain [2.2]biphenylenophane (7) as a precursor for 2 by this route failed. Treatment of 14 with sodium sulfide furnished the thiaphanes 16 and 17, thermal and photochemical desulfurization of which also failed to provide 7. In a second approach [2.2]paracyclophane was converted to the pseudo-geminal dithiol 23, which was subsequently bridged to the thiaphanes 22 and 24. On flash vacuum pyrolysis at 800 degrees C these were converted exclusively into phenanthrene (30). An approach to dehydrochlorinate the commercial product PARYLENE C (R) to the tetrahydro[4]circulene 7 led only to polymerisation. The X-ray structures of the intermediates 8, 14, 17, 23, 24, 26, and 35 are reported.
机译：为了预测n = 3至20的[n]环，已经进行了MP2和DFT计算，以便预测这些环状稠合芳族体系的应变能和拓扑。为了合成[4]环（2），由相应的四甲基衍生物（8）制备1,5,7,8-四（溴甲基）联苯（14），并进行各种脱卤反应;通过该途径获得[2.2]联苯酚（7）作为2的前体的所有尝试均告失败。用硫化钠处理14提供了硫烷16和17，它们的热和光化学脱硫也未能提供7。在第二种方法中，[2.2]对环烷被转化为假双倍体二硫醇23，随后被桥连到硫烷上。参见图22和24。在800℃下的快速真空热解中，它们仅转化为菲（30）。将商品产品PARYLENE C（R）脱氯化氢成四氢[4]环7的方法仅导致聚合。报告了中间体8、14、17、23、24、26和35的X射线结构。

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