Issue 19, 2008
From the journal:

Physical Chemistry Chemical Physics

Competition between stacking and hydrogen bonding: theoretical study of the phenol⋯Ar cation and neutral complex and comparison to experiment

Jiří Černý,ab   Xin Tong,ab   Pavel Hobza†a  and  Klaus Müller-Dethlefs*abc  

* Corresponding authors

a The Photon Science Institute, The University of Manchester, Manchester, UK
E-mail: k.muller-dethlefs@manchester.ac.uk

b School of Chemistry, The University of Manchester, Manchester, UK

c School of Physics and Astronomy, The University of Manchester, Manchester, UK

Abstract

Experimental results obtained previously for vdW-bonded and H-bonded phenol⋯argon (PhOH⋯Ar) complexes in their S0 and D0 states are combined with ab initio quantum-chemical theoretical results. Such a combination allows us to present a “complete” description of the geometry, relative energies, interaction energies and enthalpies of PhOH⋯Ar complexes. Based on a minimum-energy-path study, the transition structures and barrier heights related to transitions between stable conformers are also presented. For the presented structures, the agreement between the theoretical interaction enthalpy at 0 K with experimentally obtained values is very good. On the other hand, for numerical harmonic-frequency calculations we find a very poor performance for the neutral PhOH⋯Ar complex and complete failure for the studied complexes in their cationic form.

Graphical abstract: Competition between stacking and hydrogen bonding: theoretical study of the phenol⋯Ar cation and neutral complex and comparison to experiment

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Article information

DOI
https://doi.org/10.1039/B801460B
Article type
Paper
Submitted
25 Jan 2008
Accepted
26 Mar 2008
First published
11 Apr 2008

Phys. Chem. Chem. Phys., 2008,10, 2780-2784

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Competition between stacking and hydrogen bonding: theoretical study of the phenol⋯Ar cation and neutral complex and comparison to experiment

J. Černý, X. Tong, P. Hobza and K. Müller-Dethlefs, Phys. Chem. Chem. Phys., 2008, 10, 2780 DOI: 10.1039/B801460B

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