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Issue 27, 2013
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The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy

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Abstract

The structures of the phenol dimer and phenol trimer complexes in the gas phase have been determined using chirped-pulse Fourier transform microwave spectroscopy in the 2–8 GHz band. All fourteen 13C and 18O phenol dimer isotopologues were assigned in natural abundance. A full heavy atom experimental substitution structure was determined, and a least-squares fit ground state r0 structure was determined by proper constraint of the M06-2X/6-311++g(d,p) ab initio structure. The structure of phenol dimer features a water dimer-like hydrogen bond, as well as a cooperative contribution from inter-ring dispersion. Comparisons between the experimental structure and previously determined experimental structures, as well as ab initio structures from various levels of theory, are discussed. For phenol trimer, a C3 symmetric barrel-like structure is found, and an experimental substitution structure was determined via measurement of the six unique 13C isotopologues. The least-squares fit rm(1) structure reveals a similar interplay between hydrogen bonding and dispersion in the trimer, with water trimer-like hydrogen bonding and C–H⋯π interactions.

Graphical abstract: The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy

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Publication details

The article was received on 22 Apr 2013, accepted on 31 May 2013 and first published on 03 Jun 2013


Article type: Paper
DOI: 10.1039/C3CP51725J
Citation: Phys. Chem. Chem. Phys., 2013,15, 11468-11477
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    The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy

    N. A. Seifert, A. L. Steber, J. L. Neill, C. Pérez, D. P. Zaleski, B. H. Pate and A. Lesarri, Phys. Chem. Chem. Phys., 2013, 15, 11468
    DOI: 10.1039/C3CP51725J

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