CAS Number: 103-73-1
Ethoxybenzene
Ethoxybenzene, also known as ethyl phenyl ether or phenetole, is used in the preparation of a lot of pharmaceutical substances. It serves as a valuable intermediate in organic synthesis and can be found in some essential oils and natural extracts, contributing to their fragrance and flavor.
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References
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Conformational property of ethoxybenzene as studied by laser-jet spectroscopy and theoretical calculations
The literature investigates the conformational properties of ethoxybenzene using laser-jet fluorescence spectroscopy and theoretical calculations. Density functional theory (DFT) and time-dependent DFT (TDDFT) were employed to construct two-dimensional potential energy surfaces for the ground (S?) and first excited (S?) states, respectively. The calculations predicted the existence of a second gauche conformer alongside the predominant trans conformer in both electronic states, with the 0–0 band of the gauche conformer expected to appear approximately 400 cm?¹ lower than that of the trans conformer. Experimentally, the fluorescence excitation spectrum of jet-cooled ethoxybenzene revealed an additional peak assignable to the 0–0 band of the gauche conformer, red-shifted by about 229 cm?¹ from the trans conformer’s band. This observation qualitatively supports the theoretical prediction, confirming the presence of the gauche conformer in the gas phase, a finding that addresses earlier inconsistencies in the literature.
DOI: 10.1016/j.molstruc.2010.09.042