Crystal Structure, Aromatic Character and AM1 Calculations of 2-(N’-Benzylidenehydrazino)-4-trifluoromethyl-pyrimidine and 2-(N’-2-Methylbenzylidenehydrazino)-5-methyl-4-trifluoromethyl-pyrimidine

SimoneS. Amaral; PatrickT. Campos; JosianeM. dos Santos; Liana daS. Fernandes; Marcos A.P. Martins; HelioG. Bonacorso; NiloZanatta

首页> 外文期刊>The Open Crystallography Journal >Crystal Structure, Aromatic Character and AM1 Calculations of 2-(N’-Benzylidenehydrazino)-4-trifluoromethyl-pyrimidine and 2-(N’-2-Methylbenzylidenehydrazino)-5-methyl-4-trifluoromethyl-pyrimidine

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Crystal Structure, Aromatic Character and AM1 Calculations of 2-(N’-Benzylidenehydrazino)-4-trifluoromethyl-pyrimidine and 2-(N’-2-Methylbenzylidenehydrazino)-5-methyl-4-trifluoromethyl-pyrimidine

机译：2-（N’-苄叉二肼）-4-三氟甲基-嘧啶和2-（N’-2-甲基苄叉二肼）-5-甲基-4-三氟甲基-嘧啶的晶体结构，芳族特性和AM1计算

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The structure of two novel 2-(N’-benzylidenehydrazino)-4-trifluoromethyl-pyrimidines has been determined byX-ray crystallography and their energy-minimized structures were stablished by molecular orbital calculations (AM1) bymeans of comparison. Additionally, the bond lengths of the compounds were analyzed in order to verify the occuranceof electronic resonance. Bond lengths and bond angles in the pyrimidine ring and the benzylidene portion comparewell with those found in similar compounds. 2-(N’-benzylidenehydrazino)-4-trifluoromethyl-pyrimidine, crystallized inthe triclinic space group P-1 solvated with a molecule of water, while 2-(N’-2-methyl-benzylidenehydrazino)-5-methyl-4-trifluoromethyl-pyrimidine crystallized in the tetragonal space group P41. The azomethine moieties showed a trans-planarconformation. The energy-minimized structures of both compounds are in good agreement with their X-ray crystalstructures. Nevertheless, a significant difference between calculated and experimental data regarding to the ring planaritywas observed due to relevant intermolecular interactions in the real structures. Finally, aromaticities of both pyrimidinesand phenyl rings were determined using HOMA calculations.

机译：通过X射线晶体学确定了两种新颖的2-（N′-亚苄基肼基）-4-三氟甲基-嘧啶的结构，并且通过比较手段通过分子轨道计算（AM1）确定了它们的能量最小化结构。另外，分析化合物的键长以验证电子共振的发生。嘧啶环和亚苄基部分的键长和键角与相似化合物中的键长和键角比较。 2-（N'-亚苄基肼并）-4-三氟甲基-嘧啶，在三斜空间群P-1中结晶，并被水分子溶解，而2-（N'-2-甲基-亚苄基肼并）-5-甲基-4-三氟甲基-嘧啶在四边形空间群P41中结晶。偶氮甲碱部分显示出反平面构象。两种化合物的能量最小化结构与其X射线晶体结构非常吻合。然而，由于实际结构中相关的分子间相互作用，因此观察到的关于环平面度的计算数据与实验数据之间存在显着差异。最后，使用HOMA计算确定嘧啶和苯环的芳香性。

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《The Open Crystallography Journal》 |2010年第1期|共8页
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SimoneS. Amaral; PatrickT. Campos; JosianeM. dos Santos; Liana daS. Fernandes; Marcos A.P. Martins; HelioG. Bonacorso; NiloZanatta;
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Crystal Structure, Aromatic Character and AM1 Calculations of 2-(N’-Benzylidenehydrazino)-4-trifluoromethyl-pyrimidine and 2-(N’-2-Methylbenzylidenehydrazino)-5-methyl-4-trifluoromethyl-pyrimidine

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