Binding Energies of the pi-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33157059" target="_blank" >RIV/61989592:15310/15:33157059 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/15:00444347

Result on the web

<a href="http://onlinelibrary.wiley.com/doi/10.1002/chem.201406134/epdf" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/chem.201406134/epdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/chem.201406134" target="_blank" >10.1002/chem.201406134</a>

Result language

angličtina

Original language name

Binding Energies of the pi-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations

Original language description

Among noncovalent interactions, pi-pi stacking is a very important binding motif governed mainly by London dispersion. Despite its importance, for instance, for the structure of bio-macromolecules, the direct experimental measurement of binding energiesin pi-pi stacked complexes has been elusive for a long time. Only recently, an experimental value for the binding energy of the anisole dimer was presented, determined by velocity mapping ion imaging in a two-photon resonant ionisation molecular beam experiment. However, in that paper, a discrepancy was already noted between the obtained experimental value and a theoretical estimate. Here, we present an accurate recalculation of the binding energy based on the combination of the CCSD(T)/CBS interactionenergy and a DFT-D3 vibrational analysis. This proves unambiguously that the previously reported experimental value is too high and a new series of measurements with a different, more sensitive apparatus was performed. The new experimenta

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2015

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemistry: A European Journal

ISSN

0947-6539

e-ISSN

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Volume of the periodical

21

Issue of the periodical within the volume

18

Country of publishing house

DE - GERMANY

Number of pages

7

Pages from-to

6740-6746

UT code for WoS article

000353351300017

EID of the result in the Scopus database

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