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Title: Intramolecular structure and dynamics of mequinol and guaiacol in the gas phase: Rotationally resolved electronic spectra of their S{sub 1} states

The molecular structures of guaiacol (2-methoxyphenol) and mequinol (4-methoxyphenol) have been studied using high resolution electronic spectroscopy in a molecular beam and contrasted with ab initio computations. Mequinol exhibits two low frequency bands that have been assigned to electronic origins of two possible conformers of the molecule, trans and cis. Guaiacol also shows low frequency bands, but in this case, the bands have been assigned to the electronic origin and vibrational modes of a single conformer of the isolated molecule. A detailed study of these bands indicates that guaiacol has a vibrationally averaged planar structure in the ground state, but it is distorted along both in-plane and out-of-plane coordinates in the first electronically excited state. An intramolecular hydrogen bond involving the adjacent   –OH and   –OCH{sub 3} groups plays a major role in these dynamics.
Authors:
; ;  [1] ; ;  [2] ;  [3] ;  [4] ;  [5]
  1. División de Ciencias e Ingenierías, Universidad de Guanajuato-Campus León, León, Guanajuato 37150 (Mexico)
  2. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados Unidad Mérida, Mérida, Yucatán 97310 (Mexico)
  3. Department of Chemistry, Winston-Salem State University, Winston-Salem, North Carolina 27110 (United States)
  4. Department of Chemistry, University of Vermont, Burlington, Vermont 05405 (United States)
  5. Physikalische Chemie, Heinrich-Heine-Universität, Düsseldorf, Deutschland 40204 (Germany)
Publication Date:
OSTI Identifier:
22493596
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CALCULATION METHODS; CHEMICAL BONDS; COORDINATES; ELECTRON SPECTRA; ELECTRON SPECTROSCOPY; EXCITED STATES; GROUND STATES; HYDROGEN; MOLECULAR BEAMS; MOLECULAR STRUCTURE; MOLECULES; PHENOLS; QUINOLINES; RESOLUTION