Structure and intermolecular hydrogen bond of jet-cooled p-aminophenol-(H2O)1 studied by electronic and IR-dip spectroscopy and density functional theory calculations

Hirotoshi Mori, Hitomi Kugisaki, Yoshiya Inokuchi, Nobuyuki Nishi, Eisaku Miyoshi, Kenji Sakota, Kazuhiko Ohashi, Hiroshi Sekiya

Research output: Contribution to journalArticle

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Abstract

The structure and hydrogen bonding interaction in jet-cooled p-aminophenol-H2O 1:1 complex have been studied by measuring the fluorescence excitation, dispersed fluorescence, and IR-dip spectra. In the electronic spectrum we identified only one isomer, where the oxygen atom of water is bonded to the hydroxy proton of p-aminophenol. Four stable isomers are obtained by ab initio calculations at the MP2/6-31G(d) level, while density functional theory calculations provide four or three isomers depending on the basis sets. It has been shown that theoretical IR spectra with small basis sets are not in agreement with the experimental IR spectrum. The experimental IR spectrum has been well reproduced by the B3LYP/6-311+G(d,p) calculations, showing that diffuse functions are necessary to describe the intermolecular hydrogen bond in p-aminophenol-H2O. The vibronic levels in the S1 state of p-aminophenol-H2O have been assigned with the aid of the dispersed fluorescence spectra. The formation of the intermolecular hydrogen bond substantially reduces the frequency of the amino inversion mode in the S1 state due to nonlocal character of this mode.

Original languageEnglish
Pages (from-to)105-115
Number of pages11
JournalChemical Physics
Volume277
Issue number2
DOIs
Publication statusPublished - Mar 15 2002
Externally publishedYes

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Density functional theory
Infrared spectroscopy
Hydrogen bonds
Isomers
hydrogen bonds
density functional theory
Fluorescence
electronics
isomers
spectroscopy
fluorescence
Protons
electronic spectra
Oxygen
oxygen atoms
Atoms
4-aminophenol
Water
inversions
protons

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Structure and intermolecular hydrogen bond of jet-cooled p-aminophenol-(H2O)1 studied by electronic and IR-dip spectroscopy and density functional theory calculations. / Mori, Hirotoshi; Kugisaki, Hitomi; Inokuchi, Yoshiya; Nishi, Nobuyuki; Miyoshi, Eisaku; Sakota, Kenji; Ohashi, Kazuhiko; Sekiya, Hiroshi.

In: Chemical Physics, Vol. 277, No. 2, 15.03.2002, p. 105-115.

Research output: Contribution to journalArticle

Mori, Hirotoshi ; Kugisaki, Hitomi ; Inokuchi, Yoshiya ; Nishi, Nobuyuki ; Miyoshi, Eisaku ; Sakota, Kenji ; Ohashi, Kazuhiko ; Sekiya, Hiroshi. / Structure and intermolecular hydrogen bond of jet-cooled p-aminophenol-(H2O)1 studied by electronic and IR-dip spectroscopy and density functional theory calculations. In: Chemical Physics. 2002 ; Vol. 277, No. 2. pp. 105-115.
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AU - Ohashi, Kazuhiko

AU - Sekiya, Hiroshi

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