首页 | 本学科首页   官方微博 | 高级检索  
     检索      


anti‐2‐Hydr­oxy‐2‐methyl‐1‐tetra­lone oxime: X‐ray and density functional theory study
Authors:Vratislav Langer  Dalma Gyepesov  Pavel Mach  Eva Scholtzov  Marta Sali&#x;ov  Andrej Boh   Boris G&#x;pr
Abstract:Crystals of the title racemic compound, C11H13NO2, consist of two types of mol­ecules (conformers); one mol­ecule has an exocyclic OH group in an equatorial position and the other has this group in an axial position. Consequently, the hydrogen‐bond schemes for the two mol­ecules are different. The mol­ecules with equatorial OH groups create infinite parallel chains (formed by the same enantio­mer), connected by centrosymmetric dimers of mol­ecules (of mixed enantio­mers), both with axial OH groups. Possible inter­conversion of the conformers and the flexibility of the mol­ecule were studied by means of different MP2 and density functional theory (DFT) methods. The optimization of the structure by the DFT method confirmed the types of the hydrogen bonds.
Keywords:
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号