Theoretical and experimental study of lone pair interactions in THF/chloranilic acid system

Mohammad S. Mubarak

Research output: Contribution to journalJournal articlepeer-review

8 Scopus citations

Abstract

Crystallization of a multi-component molecular crystal that consists of chloranilic acid with THF as solvate afforded the general formula C 6H2O4Cl2·THF. Its crystal structure is new and reveals new example of cooperative lone pair-π interactions (oxygen of THF to centroid of chloranilic distance of 3.258 Å) beside others (e.g., hydrogen bonding OH⋯O) with new experimental evidence of receptor/solvent as a lone pair donor. This has been supported by computational methods, mainly, DFT and RIMP2 levels of theory (-48.3 kJ/mol). In addition, several potential curve surfaces are obtained to test the strength and type of every notable interaction in the lattice.

Original languageEnglish
Pages (from-to)215-222
Number of pages8
JournalStructural Chemistry
Volume24
Issue number1
DOIs
StatePublished - Feb 2013
Externally publishedYes

Keywords

  • BHandH
  • Chloranilic acid
  • DFT
  • Lone pair-π
  • M06
  • Noncovalent
  • RIMP2
  • THF

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