TY - JOUR
T1 - Observation of rotational isomers I: A ZEKE and hole-burning spectroscopy study of 3-methoxyphenol
AU - Ullrich, Susanne
AU - Geppert, Wolf D.
AU - Dessent, Caroline E H
AU - Müller-Dethlefs, Klaus
PY - 2000/12/28
Y1 - 2000/12/28
N2 - Three rotational isomers of 3-methoxyphenol have been studied using two-color resonance-enhanced multiphoton ionization (REMPI) and zero kinetic energy (ZEKE) photoelectron spectroscopy. Hole-burning spectroscopy was employed to confirm the presence of three isomers in the REMPI spectrum (Si band origins were identified at 35 974, 36 034 and 36 202 ± 1 cm-1 for isomers I, IV, and III, respectively). ZEKE spectra recorded via the Si states of the isomers provide adiabatic ionization energies of 65228, 64741, and 65 648 ± 5 cm-1, respectively. The isomers are assigned with the aid of HF/cc-pVDZ, MP2/cc-pVDZ, and B3LYP/cc-pVDZ ab initio and density functional theory calculations. We discuss the characteristics of the 3-methoxyphenol rotational isomers by comparing the REMPI and ZEKE spectra with those of other substituted benzenes. © 2000 American Chemical Society.
AB - Three rotational isomers of 3-methoxyphenol have been studied using two-color resonance-enhanced multiphoton ionization (REMPI) and zero kinetic energy (ZEKE) photoelectron spectroscopy. Hole-burning spectroscopy was employed to confirm the presence of three isomers in the REMPI spectrum (Si band origins were identified at 35 974, 36 034 and 36 202 ± 1 cm-1 for isomers I, IV, and III, respectively). ZEKE spectra recorded via the Si states of the isomers provide adiabatic ionization energies of 65228, 64741, and 65 648 ± 5 cm-1, respectively. The isomers are assigned with the aid of HF/cc-pVDZ, MP2/cc-pVDZ, and B3LYP/cc-pVDZ ab initio and density functional theory calculations. We discuss the characteristics of the 3-methoxyphenol rotational isomers by comparing the REMPI and ZEKE spectra with those of other substituted benzenes. © 2000 American Chemical Society.
M3 - Article
SN - 1520-5215
VL - 104
SP - 11864
EP - 11869
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 51
ER -