• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Conformational behaviour of 3-methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-one: a sudden story of three desmotropes
【24h】

Conformational behaviour of 3-methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-one: a sudden story of three desmotropes

机译：3-甲基-4-（4-甲基苯甲酰基）-1-苯基-吡唑-5-酮的构象行为：三个吸水剂的突然故事

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The conformational behaviour of 3-methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-one was studied using a combination of X-ray diffraction, NMR spectroscopy in solution and solid state, and DFT calculations in the gas phase. The compound can adopt four different tautomers, determined by the combination of the keto-enol tautomerism of pyrazolone and the attached 4-acyl carbonyl group. Potential energy surface simulations in gas phase show that each of the tautomeric forms has stable conformers, defined by energy minima, which could potentially be obtained in solid state. NMR analyses indicate that the keto-enol conformations with intramolecular H-bonding are preferred in solutions. Crystallization trials produced five different crystal phases; three yellow and two colorless. The single crystal XRD and solid state NMR structural analyses revealed that three desmotropes are obtained, two of them as two different conformational polymorphs. The difference in the coloration is attributed to the displacement of the double bond producing different conjugations of the pyrazolone. Studies on the effect of the solvent on the solid state structure could not produce a systematic trend and in fact most of the studied crystal phases could be obtained from acetone and ethanol-water solutions. Investigations on the factors governing the crystallization of different phases, temperature, concentration and solvent nature, are in progress.
机译：结合X射线衍射，溶液和固态NMR光谱以及气体中的DFT计算，研究了3-甲基-4-（4-甲基苯甲酰基）-1-苯基-吡唑-5-酮的构象行为相。该化合物可以采用四种不同的互变异构体，这取决于吡唑啉酮的酮-烯醇互变异构体和连接的4-酰基羰基。气相中的潜在能量表面模拟表明，每个互变异构形式均具有稳定的构象异构体，由能量最小值定义，可以潜在地以固态形式获得。 NMR分析表明，在溶液中优选具有分子内H键的酮-烯醇构象。结晶试验产生了五个不同的晶相。三黄两无色。单晶XRD和固态NMR结构分析表明，获得了3个同向异构体，其中两个为两个不同的构象多晶型物。着色的差异归因于双键的置换，产生了吡唑啉酮的不同共轭。关于溶剂对固态结构的影响的研究不能产生系统的趋势，实际上大多数研究的晶相可以从丙酮和乙醇-水溶液中获得。有关控制不同相结晶，温度，浓度和溶剂性质的因素的研究正在进行中。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号