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 origin...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-09, Vol.143 (9)
Main Authors: Ruiz-Santoyo, José Arturo, Rodríguez-Matus, Marcela, Álvarez-Valtierra, Leonardo, Cabellos, José Luis, Merino, Gabriel, Yi, John T., Pratt, David W., Schmitt, Michael
Format: Article
Language:English
Subjects:
CALCULATION METHODS
CHEMICAL BONDS
COORDINATES
ELECTRON SPECTRA
ELECTRON SPECTROSCOPY
EXCITED STATES
GROUND STATES
HYDROGEN
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
MOLECULAR BEAMS
MOLECULAR STRUCTURE
MOLECULES
PHENOLS
QUINOLINES
RESOLUTION
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4928696