Weak Interactions in Crystal Engineering - Understanding the Recognition Properties of the Nitro Group

JMA Robinson, Douglas Philp, KDM Harris, BM Kariuki

Research output: Contribution to journalArticlepeer-review

69 Citations (Scopus)

Abstract

1,3,5-Trinitrobenzene and 1,3,5-triethynylbenzene cocrystallise to form a solid state structure in which the two components assemble to form segregated hydrogen-bonded tapes. This behaviour is rationalised, through the use of the Cambridge Structural Database and ab initio electronic structure calculations, in terms of the fundamental recognition properties of the nitro group. The recognition behaviour of the nitro group is a function of both the intrinsic electronic properties of the nitro group itself and the nature of the hydrogen bond donor with which it interacts.

Original languageEnglish
Pages (from-to)799-806
Number of pages8
JournalNew Journal of Chemistry
Volume24
Issue number10
DOIs
Publication statusPublished - 2000

Keywords

  • COMBINED CRYSTALLOGRAPHIC DATABASE
  • POLYNUCLEAR AROMATIC-HYDROCARBONS
  • DOT-PI-INTERACTIONS
  • O HYDROGEN-BOND
  • SUPRAMOLECULAR SYNTHONS
  • MOLECULAR RECOGNITION
  • TERMINAL ALKYNES
  • C-H...O
  • PATTERNS
  • PACKING

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