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首页> 外文期刊>Journal of Physical Organic Chemistry >AROMATIC PROPELLENES. PART 3. NMR, X-RAY CRYSTALLOGRAPHY AND SEMI-EMPIRICAL CALCULATIONS ON THE CONFORMATIONAL ISOMERISM OF 1,2,4,5-TETRAKIS (PYRAZOL-1′ -YL)-3,6-BIS (3″ ,5″ -DIMETHYLPYRAZOL-1′ -YL) BENZENE
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AROMATIC PROPELLENES. PART 3. NMR, X-RAY CRYSTALLOGRAPHY AND SEMI-EMPIRICAL CALCULATIONS ON THE CONFORMATIONAL ISOMERISM OF 1,2,4,5-TETRAKIS (PYRAZOL-1′ -YL)-3,6-BIS (3″ ,5″ -DIMETHYLPYRAZOL-1′ -YL) BENZENE

机译：芳香螺旋桨。第3部分。NMR，X射线晶体学和1,2,4,5-四（PYRAZOL-1'-YL）-3,6-BIS（3″，5″-二甲基吡唑的构象异构体的半实证计算-1'-YL）苯

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摘要

The molecular and crystal structures of two crystalline forms of 1,2,4,5-tetrakis(pyrazol-1′-yl)-3,6-bis(3″,5″-dimethylpyrazol-1″-yl) benzene and one inclusion complex with two molecules of acetic acid were determined by x-ray analysis. The acetic acid forms dimers through symmetry centers and the only interactions in the structures are mainly due to weak C—H···N interactions. All 14 possible conformations of the pyrazole with regard to the benzene ring were explored by means of AM1 semi-empirical calculations. The observed conformation in the crystal structures agrees fairly well with the most stable conformation which presents the pyrazole rings with the N(2) alternating between both sides of the phenyl plane. These calculations allow one to identify the minor isomer present in solution together with the major isomer corresponding to the crystal structure.
机译：1,2,4,5-四（吡唑-1'-基）-3,6-双（3″，5″-二甲基吡唑-1″-基）苯和一种晶体的分子和晶体结构通过X射线分析确定具有两个乙酸分子的包合配合物。乙酸通过对称中心形成二聚体，并且结构中唯一的相互作用主要是由于弱的CH···N相互作用。通过AM1半经验计算探索了吡唑相对于苯环的所有14种可能的构象。在晶体结构中观察到的构象与最稳定的构象很好地吻合，后者呈现出吡唑环，在苯基平面的两侧之间交替出现N（2）。这些计算允许人们识别溶液中存在的次要异构体以及对应于晶体结构的主要异构体。

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