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Issue 4, 2003
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Vibrational spectra and conformational isomerism of calixarene building blocks: 2-benzylphenol

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Abstract

The conformations and vibrational spectra of 2-benzylphenol have been analysed within the framework of scaled quantum mechanics. It is shown that the solid-state conformation of the 2-benzylphenol molecule corresponds to one of four potential energy minima predicted by non-empirical quantum chemical calculations for the isolated molecule. In the molten state and in diluted CCl4 solutions of the title compound this conformer coexists with another two spectroscopically detected conformations. The presence of several conformers gives rise to the observation of the corresponding number of νsCH2 and νasCH2 bands in the IR spectra, thus providing experimental evidence of the conformational sensitivity of the νCH2 frequencies. It is shown that νCH2 wavenumbers of different kinds of molecules, containing diphenylmethane fragments, are determined by the dihedral angles between the planes of the aromatic rings and the plane of the connecting methylene bridges, except for the case of short intramolecular contacts with the participation of the methylene protons.

Graphical abstract: Vibrational spectra and conformational isomerism of calixarene building blocks: 2-benzylphenol

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Publication details

The article was received on 14 Nov 2002, accepted on 06 Jan 2003 and first published on 27 Jan 2003


Article type: Paper
DOI: 10.1039/B211164K
Org. Biomol. Chem., 2003,1, 714-719

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    Vibrational spectra and conformational isomerism of calixarene building blocks: 2-benzylphenol

    S. Katsyuba, A. Chernova and R. Schmutzler, Org. Biomol. Chem., 2003, 1, 714
    DOI: 10.1039/B211164K

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