Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 41, 2010
Previous Article Next Article

Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer

Author affiliations

Abstract

Integrated experimental and computational results help to clarify the nature of the intermolecular interactions in a simple, isolated π-stacked dimer prepared in a molecular beam. The properties of bimolecular anisole complexes are examined and discussed in terms of the local/supramolecular nature of the electronic wavefunctions. Experimental resonance-enhanced multi-photon ionization spectra of clusters with different isotopic compositions confirmed the fundamentally localized nature of the S1S0 electronic transition. A detail analysis of the experimental results however shows the existence of non-negligible excitonic coupling for the excited-state wavefunctions leading to the doubling of the single-molecule vibronic levels in the S1 state, with a splitting of about 30 cm−1. Theoretical simulation of the vibrationally resolved electronic spectra and computations of the excitonic coupling convincingly support the experimental findings. The overall combined experimental/theoretical study allows a detailed description of the stacking interaction in the anisole dimer.

Graphical abstract: Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer

Back to tab navigation

Publication details

The article was received on 11 Feb 2010, accepted on 05 Jul 2010 and first published on 27 Sep 2010


Article type: Paper
DOI: 10.1039/C002992K
Citation: Phys. Chem. Chem. Phys., 2010,12, 13547-13554

  •   Request permissions

    Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer

    N. Schiccheri, M. Pasquini, G. Piani, G. Pietraperzia, M. Becucci, M. Biczysko, J. Bloino and V. Barone, Phys. Chem. Chem. Phys., 2010, 12, 13547
    DOI: 10.1039/C002992K

Search articles by author

Spotlight

Advertisements