...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Zeitschrift fur Naturforschung, B. A Journal of Chemical Sciences >Interactions in molecular crystals, 143. ortho-benzene derivatives with meshed cogwheel chloromethyl and methylamino substituents: Structures and rotation enthalpy hypersurfaces [German]
【24h】

Interactions in molecular crystals, 143. ortho-benzene derivatives with meshed cogwheel chloromethyl and methylamino substituents: Structures and rotation enthalpy hypersurfaces [German]

机译：分子晶体中的相互作用，143.具有啮合型齿轮氯甲基和甲基氨基取代基的邻苯衍生物：结构和旋转焓过度裂缝[德语]

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

Facets of molecular dynamics in organic compounds such as coupled rotations of adjacent substituents are advantageously discussed based on structural data. Within this context, crystal structures of spatially overcrowded ortho-disubstituted benzene derivatives with chloromethyl or methylamino groups are presented together with semiempirical enthalpy hypersurfaces for the substituent rotation. Both compounds, 1-trichloromethyl-2-dichloromethyl-benzene as well as 1-trimethylammonium-2-dimethylamino-benzene exhibit comparable steric overcrowding and their preferred dynamics are predicted to be dominated by the rotation of the threefold substituted group during an approximate standstill of the twofold substituted, mirror-symmetric one. According to known solid state NMR measurements as well as to atom/atom-potential model calculations for the pentachloro ortho-xylene derivative, this molecular dynamic mode is still active in the crystal. [References: 55]
机译：有利地基于结构数据讨论了诸如相邻取代基的偶联旋转的有机化合物中的分子动力学的刻面。 在这种情况下，用氯甲基或甲基氨基的空间过度拥挤的邻苯并二苯衍生物的晶体结构与半透镜焓过度呈现出用于取代基的旋转。 化合物，1-三氯甲基-2-二氯甲酰基 - 苯以及1-三甲基铵-2-二甲基氨基 - 苯也表现出可比较的空间过度筛选及其优选的动力学预测是在近似静止期间通过三倍取代基的旋转来支配 双重取代，镜面对称。 根据已知的固态NMR测量以及对五硫甲醛 - 二甲苯衍生物的原子/原子 - 势模型计算，该分子动态模式仍然在晶体中活跃。 [参考：55]

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