Theoretical study of the interaction between carbon-carbon triple bonds in cyclic diynes: a combined DFT and QTAIM approach

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Abstract

The aim of the present study is to investigate the nature of the intramolecular interaction that operates between the carbon-carbon triple bonds of cyclic diynes. A topological analysis of the electronic charge density of eight cyclic diynes, each one with a different molecular bridge, unravels the presence of a bond critical point, BCP(3,-1), along the bond path linking pairs of carbon-carbon triple bonds. Both the Laplacian of the charge density and the total energy density of the title BCP(3,-1) indicate that closed shell, intramolecular interactions are operative in these molecules. Furthermore, a complementary analysis of the frontier molecular orbitals of the cyclic diynes also reveals the presence of favorable bonding interactions.

Original languageEnglish
Pages (from-to)1479-1485
Number of pages7
JournalStructural Chemistry
Volume28
Issue number5
DOIs
Publication statusPublished - 2017 Oct 1

Keywords

  • Cyclic molecules
  • DFT
  • Frontier orbitals
  • Intramolecular interactions
  • QTAIM

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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