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The infrared spectroscopy of hydrogen-bonded bridges: 2-pyridone-(water)n and 2-hydroxypyridine-(water)n clusters, n = 1,2

J. Chem. Phys. 113, 11143 (2000); doi:10.1063/1.1324613

Issue Date: 22 December 2000

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Gina M. Florio, Christopher J. Gruenloh, Robert C. Quimpo, and Timothy S. Zwier
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-1393
The water-containing clusters of the two tautomers 2-hydroxypyridine (2HP) and 2-pyridone (2PYR) are studied in the hydride stretch region of the infrared using the techniques of resonant ion-dip infrared spectroscopy (RIDIRS) and fluorescence-dip infrared spectroscopy (FDIRS). The results on 2PYR-(water)n build on previous high-resolution ultraviolet spectroscopy [Held and Pratt, J. Am. Chem. Soc. 115, 9708 (1993)] on the n = 1,2 clusters and the infrared depletion spectra of Matsuda et al. [J. Chem. Phys. 110, 8397 (1999)] on the n = 1 cluster. The 2PYR-W2 FDIR spectrum reflects the consequences of extending and strengthening the H-bonded bridge between N–H and C[Double Bond]O sites in 2PYR. The spectrum shows evidence of strong coupling along the bridge, both in the form of the hydride stretch normal modes and in the breadth of the observed infrared transitions. RIDIR spectra of the 2HP-Wn clusters are compared with those of 2PYR-Wn in order to assess the spectroscopic consequences of forming the analogous water bridges in the lactim tautomer. Density functional theory calculations are compared with the RIDIR spectra to deduce that the 2HP-Wn clusters are indeed water-containing bridge structures closely analogous to their 2PYR counterparts. The IR spectra of the 2HP-Wn clusters bear a striking resemblance to those of 2PYR-Wn. Potential reasons for the unusual breadth of the bridge XH stretches are discussed. ©2000 American Institute of Physics.
History: Received 25 July 2000; accepted 21 September 2000
Permalink: http://link.aip.org/link/?JCPSA6/113/11143/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Ea
    Molecular properties and interactions with photons Molecular spectra Infrared spectra
  • 33.15.Fm
    Molecular properties and interactions with photons Properties of molecules and molecular ions Bond strengths, dissociation energies
  • 31.15.Ew
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory
  • 36.40.Mr
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Spectroscopy and geometrical structure of clusters
  • 33.50.Dq
    Molecular properties and interactions with photons Fluorescence and phosphorescence; radiationless transitions, quenching (intersystem crossing, internal conversion) Fluorescence and phosphorescence spectra
  • 33.20.Tp
    Molecular properties and interactions with photons Molecular spectra Vibrational analysis
  • 33.15.Mt
    Molecular properties and interactions with photons Properties of molecules and molecular ions Rotation, vibration, and vibration–rotation constants
  • YEAR: 2000

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ISSN:
0021-9606 (print)   1089-7690 (online)
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