Discovering More Chemical Concepts from 3D Chemical Information Searches of Crystal Structure Databases

• Henry S. Rzepa ^[1]
  1. [1] Imperial College London

     Imperial College London

     Reino Unido

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 93, Nº 3, 2016, págs. 550-554
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • Three new examples are presented illustrating three-dimensional chemical information searches of the Cambridge structure database (CSD) from which basic core concepts in organic and inorganic chemistry emerge. These include connecting the regiochemistry of aromatic electrophilic substitution with the geometrical properties of hydrogen bonding interactions to the ring, the gauche conformational effect in 1,2-disubstituted ethanes, and square planar versus tetrahedral coordination in four-coordinate transition metals. The searches take only a short time and can be readily incorporated into a variety of teaching environments.