Jump to main content
Jump to site search

Issue 47, 2009
Previous Article Next Article

A π-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation

Author affiliations

Abstract

The IR-UV double resonance spectroscopy of a complex between phenylacetylene and 1,3,5-triazine reveals that the acetylene C–H group of phenylacetylene is minimally perturbed due to its interaction with 1,3,5-triazine. Further, the IR spectrum clearly indicates that 1,3,5-triazine primarily interacts with π-electron density of the benzene ring in phenylacetylene. Geometries obtained at the DFT/MO6-2X and MP2/aug-cc-pVDZ levels, combined with highly accurate energy calculations at the complete basis set (CBS) limit of CCSD(T), establish formation of the displaced π-stacked heterodimer between phenylacetylene and 1,3,5-triazine.

Graphical abstract: A π-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation

Back to tab navigation

Publication details

The article was received on 15 Jun 2009, accepted on 23 Sep 2009 and first published on 20 Oct 2009


Article type: Paper
DOI: 10.1039/B911640K
Citation: Phys. Chem. Chem. Phys., 2009,11, 11207-11212
  •   Request permissions

    A π-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation

    M. Guin, G. N. Patwari, S. Karthikeyan and K. S. Kim, Phys. Chem. Chem. Phys., 2009, 11, 11207
    DOI: 10.1039/B911640K

Search articles by author

Spotlight

Advertisements